GENERAL INFO
Title:
/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVTZ_-_No_solvation
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308205
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Nicolaou, Michael
Formula:
C8H8O3
Calculation type:
Single point Structure
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-535.310333500
Eh
Zero-point correction
0.148875
Eh
Thermal correction to Energy
0.158639
Eh
Thermal correction to Enthalpy
0.159584
Eh
Thermal correction to Gibbs Free Energy
0.113757
Eh
Sum of electronic and zero-point Energies
-535.161458
Eh
Sum of electronic and thermal Energies
-535.151694
Eh
Sum of electronic and thermal Enthalpies
-535.150750
Eh
Sum of electronic and thermal Free Energies
-535.196576
Eh
IR spectrum
Selected frequency:
.... select ....
Base
84.0022
106.9671
160.0171
198.5652
206.1649
263.9542
277.1282
350.9621
387.7427
421.1650
465.8503
487.5152
551.1953
557.1827
609.9576
640.3574
752.5819
752.8407
834.8597
852.8103
920.9339
971.0281
989.8871
1046.2150
1093.1103
1148.0095
1189.6030
1194.2002
1218.4949
1242.1202
1296.6391
1312.2749
1328.5017
1417.1830
1445.2174
1482.7761
1503.3610
1508.0048
1520.0813
1571.2796
1675.4563
1681.7235
1829.9481
2952.5728
3052.4377
3119.1131
3178.5899
3201.4812
3234.2976
3237.0575
3825.3531
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4539
0.1632
0.0006
2.4593
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0534
-58.0909
-65.7877
-13.9287
0.0020
0.0036
Report data
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