1. Using Maestro and Gaussian 09 in the Qualitative analysis of Endiynes (enyne-allenes)
Abstract
By Dr. Robert D. Craig,Ph.D.
-8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne
Full mass-weighted force constant matrix:
Low frequencies --- -1.3201 -0.7268 -0.0005 -0.0002 0.0004 0.8213
Low frequencies --- 46.4430 90.2773 103.9909
Diagonal vibrational polarizability:
67.9866927 30.9356904 91.9755794
Diagonal vibrational hyperpolarizability:
-4.1862278 84.3084813 -288.0383003
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 46.4430 90.2773 103.9909
Red. masses -- 7.0900 7.6782 8.6210
Frc consts -- 0.0090 0.0369 0.0549
IR Inten -- 1.0666 1.2068 2.1074
Raman Activ -- 0.9753 3.4525 3.5960
Depolar (P) -- 0.7490 0.7478 0.7493
Depolar (U) -- 0.8565 0.8557 0.8567
Atom AN X Y Z X Y Z X Y Z
25. 18 8 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 0.00 0.00
19 1 0.00 -0.02 0.00 -0.17 -0.96 0.20 0.00 -0.01 0.00
20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.02
21 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.28 0.90 -0.34
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- Thermochemistry -
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Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 8 and mass 15.99491
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 6 and mass 12.00000
26. Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 8 and mass 15.99491
Atom 19 has atomic number 1 and mass 1.00783
Atom 20 has atomic number 8 and mass 15.99491
Atom 21 has atomic number 1 and mass 1.00783
Molecular mass: 202.02661 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 2047.116762843.129854359.68466
X 0.99990 0.01391 0.00241
Y -0.01390 0.99988 -0.00667
Z -0.00250 0.00664 0.99997
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.04231 0.03046 0.01987
Rotational constants (GHZ): 0.88160 0.63477 0.41396
Zero-point vibrational energy 385897.3 (Joules/Mol)
92.23166 (Kcal/Mol)
Warning -- explicit consideration of 22 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 66.82 129.89 149.62 224.35 256.75
(Kelvin) 292.05 314.88 383.97 400.93 484.85
506.94 542.40 564.68 601.50 656.55
27. 678.24 708.13 728.91 740.90 777.91
822.02 856.14 911.14 979.69 1000.20
1100.89 1144.64 1160.11 1222.68 1320.30
1351.52 1526.50 1589.92 1649.50 1683.32
1778.30 1843.59 1876.46 1914.13 1968.56
2046.57 2057.73 2067.28 2136.50 2143.29
2175.22 2214.29 2267.14 2291.36 2485.72
2560.74 4680.78 4707.14 4821.71 5688.03
5749.81 5822.25
Zero-point correction= 0.146981 (Hartree/Particle)
Thermal correction to Energy= 0.159724
Thermal correction to Enthalpy= 0.160669
Thermal correction to Gibbs Free Energy= 0.107136
Sum of electronic and zero-point Energies= -718.795176
Sum of electronic and thermal Energies= -718.782432
Sum of electronic and thermal Enthalpies= -718.781488
Sum of electronic and thermal Free Energies= -718.835021
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 100.229 48.707 112.669
Electronic 0.000 0.000 2.183
Translational 0.889 2.981 41.814
Rotational 0.889 2.981 31.607