GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_aug-cc-pVQZ_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308208
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Minimum
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: -535.346574887 Eh
Zero-point correction 0.148934 Eh
Thermal correction to Energy 0.158668 Eh
Thermal correction to Enthalpy 0.159613 Eh
Thermal correction to Gibbs Free Energy 0.113853 Eh
Sum of electronic and zero-point Energies -535.197641 Eh
Sum of electronic and thermal Energies -535.187907 Eh
Sum of electronic and thermal Enthalpies -535.186962 Eh
Sum of electronic and thermal Free Energies -535.232722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4487 0.1292 0.0003 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9848 -58.5129 -65.8858 -14.1114 0.0015 0.0027

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