GENERAL INFO

Title: PhI_wb97xd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C6H5I
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -529.423945481 Eh

Energy Value Units
HF -529.4239455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8359 0.0000 0.0000 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4441 -56.6144 -66.3542 0.0000 0.0000 0.0000

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