GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_OPBE_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308168
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Geometry optimization Minimum
Method(s): ROPBE

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: -535.239259113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3207 0.1761 0.0007 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2664 -57.5014 -65.0411 13.3827 0.0003 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License