GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_3-21G_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308198
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: -532.142420533 Eh
Zero-point correction 0.149681 Eh
Thermal correction to Energy 0.159297 Eh
Thermal correction to Enthalpy 0.160241 Eh
Thermal correction to Gibbs Free Energy 0.114602 Eh
Sum of electronic and zero-point Energies -531.992740 Eh
Sum of electronic and thermal Energies -531.983124 Eh
Sum of electronic and thermal Enthalpies -531.982180 Eh
Sum of electronic and thermal Free Energies -532.027818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7835 0.7317 0.0027 1.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1985 -57.1820 -66.3582 -15.0976 -0.0028 0.0031

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