GENERAL INFO
Title:
4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23018
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García, Cristina
Formula:
C16H18
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.575263942
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9341
-0.0955
-0.0264
0.9394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.4463
-86.0479
-100.5154
-0.3130
0.0911
-1.2692
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.575263942
Eh
Zero-point correction
0.294694
Eh
Thermal correction to Energy
0.309139
Eh
Thermal correction to Enthalpy
0.310084
Eh
Thermal correction to Gibbs Free Energy
0.251552
Eh
Sum of electronic and zero-point Energies
-620.280570
Eh
Sum of electronic and thermal Energies
-620.266124
Eh
Sum of electronic and thermal Enthalpies
-620.265180
Eh
Sum of electronic and thermal Free Energies
-620.323712
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.8440
39.7796
48.0421
68.7043
122.0246
139.1472
176.9496
206.5096
223.4384
265.9198
305.5144
316.4760
356.2671
414.6554
429.5458
455.3637
482.9242
510.8147
527.6651
550.7927
630.5998
633.7419
699.2459
706.0320
768.5654
795.2265
816.3628
839.0508
853.1408
855.5218
877.3998
887.3776
911.5951
931.4493
934.7181
944.0225
972.0363
977.5799
984.9708
1002.8585
1009.2817
1032.4904
1056.1145
1067.0436
1089.1509
1098.3119
1112.6549
1157.7536
1170.9662
1187.8891
1201.2649
1203.6891
1213.8629
1254.4758
1266.5541
1269.1589
1296.6218
1330.7270
1334.2849
1337.6891
1360.2265
1368.3868
1372.7510
1380.4607
1386.1967
1392.2568
1411.2205
1466.6610
1473.0012
1488.2582
1490.5005
1500.4994
1535.6412
1622.6183
1645.5068
1663.2519
1675.3062
1706.4857
2996.7402
3012.1601
3026.9497
3029.6814
3042.4721
3053.2158
3079.6507
3082.5942
3131.6683
3144.6277
3149.6371
3158.3345
3160.7905
3177.7248
3184.0340
3193.4198
3201.6553
3210.2780
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9341
-0.0955
-0.0264
0.9394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.4462
-86.0479
-100.5154
-0.3129
0.0911
-1.2692
Report data
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