GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_H_Cp_II_III TS_H_Cp_II_III_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23540
Program: Gaussian 09
Author: García, Cristina
Formula: C 13.0 H 13.0 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 -968.0826386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 -8.7220 -3.6438 9.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2972 -103.7137 -111.0512 2.7508 4.5161 -1.1551

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