GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-31G(d,p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308200
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: -535.110536997 Eh
Zero-point correction 0.149231 Eh
Thermal correction to Energy 0.159047 Eh
Thermal correction to Enthalpy 0.159991 Eh
Thermal correction to Gibbs Free Energy 0.114057 Eh
Sum of electronic and zero-point Energies -534.961306 Eh
Sum of electronic and thermal Energies -534.951490 Eh
Sum of electronic and thermal Enthalpies -534.950546 Eh
Sum of electronic and thermal Free Energies -534.996480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 0.3176 -0.0004 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8512 -57.2550 -64.8251 -13.6617 0.0032 0.0027

Report data Creative Commons License
This HTML file Creative Commons License