GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308203
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: -535.095751448 Eh
Zero-point correction 0.148503 Eh
Thermal correction to Energy 0.158371 Eh
Thermal correction to Enthalpy 0.159315 Eh
Thermal correction to Gibbs Free Energy 0.113188 Eh
Sum of electronic and zero-point Energies -534.947249 Eh
Sum of electronic and thermal Energies -534.937381 Eh
Sum of electronic and thermal Enthalpies -534.936436 Eh
Sum of electronic and thermal Free Energies -534.982564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8581 0.3090 -0.0001 1.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1640 -59.5582 -67.2175 -17.3331 0.0024 0.0038

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