GENERAL INFO

Title: /Conformational_search Cuminaldehyde_5_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479276
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C10H12O
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: -463.099540727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7175 1.8102 0.0007 4.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1605 -62.1981 -68.6386 -7.3332 -0.0025 0.0021

Report data Creative Commons License
This HTML file Creative Commons License