GENERAL INFO

Title: TSXVI_XV_sp_basisset
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23081
Program: Gaussian 09
Author: García, Cristina
Formula: C 25.0 H 22.0 F 12.0 O 9.0 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 -3061.2121651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7970 11.0949 -3.1619 15.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6873 -291.0436 -300.8324 6.7633 1.7004 -19.1582

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