GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322030
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C18H15P
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.59922208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 1.3971 0.0033 1.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4916 -118.5075 -110.4330 0.0159 0.0130 -0.0119

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