GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-31G_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Geometry optimization Minimum
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -534.945223268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9335 0.4268 -0.0017 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2673 -58.2255 -65.5420 16.3629 0.0002 -0.0050

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