GENERAL INFO

Title: /noDisp/complexes sin-iircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 I 1 Ir 1 O 1 P 2
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.573034053 Eh

Energy Value Units
HF -915.5730341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 0.0002 -0.0005 2.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8751 -64.1670 -86.5029 0.0003 -0.0016 0.0000

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