GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_NO2_Cpstar_II_III TS_NO2_Cpstar_II_III_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23488
Program: Gaussian 09
Author: García, Cristina
Formula: C 19.0 H 24.0 N 2.0 O 6.0 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 -1408.5041016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8844 -7.4348 -1.7827 11.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9164 -159.2921 -154.8125 -10.0098 -8.3959 -2.9610

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