GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III/NBO TS_CF3_Cpstar_II_III_nbo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23509
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 -1540.6926069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1915 -7.9792 -1.5799 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1164 -159.6387 -156.7596 -7.2702 -3.3376 -4.2426

Report data Creative Commons License
This HTML file Creative Commons License