GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVDZ_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308204
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: -535.160703122 Eh
Zero-point correction 0.148566 Eh
Thermal correction to Energy 0.158356 Eh
Thermal correction to Enthalpy 0.159300 Eh
Thermal correction to Gibbs Free Energy 0.113437 Eh
Sum of electronic and zero-point Energies -535.012137 Eh
Sum of electronic and thermal Energies -535.002347 Eh
Sum of electronic and thermal Enthalpies -535.001403 Eh
Sum of electronic and thermal Free Energies -535.047266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3600 0.3503 0.0005 2.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4598 -57.4300 -65.3482 -13.1188 0.0021 0.0034

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