GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_wB97X-D_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308194
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Minimum
Method(s): RwB97XD
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: -535.310097609 Eh
Zero-point correction 0.148433 Eh
Thermal correction to Energy 0.158264 Eh
Thermal correction to Enthalpy 0.159208 Eh
Thermal correction to Gibbs Free Energy 0.113180 Eh
Sum of electronic and zero-point Energies -535.161664 Eh
Sum of electronic and thermal Energies -535.151834 Eh
Sum of electronic and thermal Enthalpies -535.150890 Eh
Sum of electronic and thermal Free Energies -535.196917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 0.1321 -0.0005 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8242 -58.0688 -65.6523 -14.4442 0.0022 0.0024

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