GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C3H6
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: -117.790002236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 -0.0000 -0.4299 0.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2094 -22.0093 -19.5446 -0.0000 -0.1280 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.790002236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 -0.0000 -0.4300 0.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2094 -22.0093 -19.5446 -0.0000 -0.1280 -0.0000

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