GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_PBE_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308167
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE

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: -534.867301643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2011 0.1813 -0.0005 3.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1362 -58.5842 -66.1939 13.8918 -0.0009 -0.0024

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