GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23507
Program: Gaussian 09
Author: García, Cristina
Formula: C 20.0 H 24.0 F 3.0 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 -1541.0697135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7820 -8.1891 -1.6150 11.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9890 -163.5996 -159.3938 -7.2516 -4.1957 -4.5818

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