GENERAL INFO

Title: /Conformational_search Cuminaldehyde_2_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479273
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: -463.099451896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9748 1.1712 0.0007 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6424 -60.7528 -68.6400 5.9534 0.0040 0.0059

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