GENERAL INFO

Title: /Conformational_search Vanillin_4_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479258
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: -534.876475953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3738 -2.5011 0.0035 3.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3254 -49.6437 -65.8529 5.3705 0.0047 0.0028

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