GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS12_S13 TSS12-S13_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23640
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 -984.1092907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3960 -8.3457 -3.2768 9.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7760 -100.1639 -108.2939 -1.0876 1.0175 -1.2055

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