GENERAL INFO

Title: /Conformational_search Vanillin_3_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479257
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE

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: -534.883787916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 -0.1226 0.0008 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0663 -58.0597 -65.7684 -14.1709 -0.0018 -0.0009

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