GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_Me_Cpstar_II_III TS_CH3_Cpstar_II_III_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23669
Program: Gaussian 09
Author: García, Cristina
Formula: C 20.0 H 27.0 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 -1243.3352663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4636 -9.0034 -2.3211 9.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1121 -149.1742 -149.3081 4.7602 2.3667 -3.0490

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