GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cpstar_II_III TS_H_Cpstar_II_III_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23684
Program: Gaussian 09
Author: García, Cristina
Formula: C 18.0 H 23.0 N 1.0 O 4.0 Rh 1.0
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -1164.7029069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3718 -7.9008 -4.6543 9.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4284 -133.3002 -138.2898 7.4079 7.4198 -2.7716

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