GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311G_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308179
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: -535.084811998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8513 0.4064 -0.0017 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6696 -58.8094 -66.7385 16.6946 0.0000 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License