GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S15 S15_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23481
Program: Gaussian 09
Author: García, Cristina
Formula: C 12.0 H 12.0 N 2.0 O 4.0 Rh 1.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -984.1551916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 2.0343 4.1072 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5695 -98.0880 -115.1207 6.3061 10.1823 -8.1752

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