GENERAL INFO

Title: /Conformational_search Eugenol_3_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479279
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: -538.237759240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 -2.7434 0.0567 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5533 -68.7049 -73.1871 -8.3685 -0.9719 0.1711

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