GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_PBE0-DH_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479255
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Geometry optimization Minimum
Method(s):

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: -534.582709131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5652 0.0524 -0.0000 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8764 -57.7104 -65.7019 14.6513 0.0021 -0.0031

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