GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_BP86_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308189
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Structure
Method(s): RBP86
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: -535.497288480 Eh
Zero-point correction 0.142015 Eh
Thermal correction to Energy 0.152218 Eh
Thermal correction to Enthalpy 0.153162 Eh
Thermal correction to Gibbs Free Energy 0.106417 Eh
Sum of electronic and zero-point Energies -535.355274 Eh
Sum of electronic and thermal Energies -535.345071 Eh
Sum of electronic and thermal Enthalpies -535.344126 Eh
Sum of electronic and thermal Free Energies -535.390872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1742 0.1803 0.0008 3.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1595 -58.4629 -66.1355 -14.0533 -0.0013 0.0027

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