GENERAL INFO

Title: TSXXI_XXII_sp_basisset
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23050
Program: Gaussian 09
Author: García, Cristina
Formula: C 23.0 H 18.0 F 12.0 O 8.0 Rh 2.0
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Energy Value Units
HF -2907.2776864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4987 8.7629 -4.8506 12.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0652 -277.0553 -283.2712 -8.0918 12.1619 -19.5937

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