GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311G(d,p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308180
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: -535.248434127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2556 0.3165 -0.0013 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4572 -57.7623 -65.9525 14.0246 0.0014 -0.0040

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