GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSII_III/NBO TSII_III_NBO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23605
Program: Gaussian 09
Author: García, Cristina
Formula: C 14.0 H 15.0 N 1.0 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 -1007.1650585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 -8.4086 2.8172 8.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0654 -108.2864 -113.0947 -1.8641 4.4559 0.5651

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