GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cp_II_III_110 TS_D_Cp_II_III_110_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23680
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):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -968.0826384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 -8.7217 -3.6433 9.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2980 -103.7111 -111.0519 2.7538 4.5146 -1.1537

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