GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_F_Cpstar_II_III/NBO TS_F_Cpstar_II_III_nbo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23498
Program: Gaussian 09
Author: García, Cristina
Formula: C 19.0 H 24.0 F 1.0 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 -1302.9533769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0394 -7.9458 -1.9582 9.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5176 -143.1377 -142.8457 -0.0100 -0.3597 -3.0362

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