GENERAL INFO

Title: /Conformational_search Eugenol_19_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479295
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C10H12O2
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: -538.231715630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5805 -0.3864 0.1136 0.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6612 -60.0414 -73.2075 -6.4412 -0.9795 1.4076

Report data Creative Commons License
This HTML file Creative Commons License