GENERAL INFO

Title: /noDisp/complexes sin-oircoph32_nhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Ir 1 O 2 P 2
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -979.318553151 Eh

Energy Value Units
HF -979.3185532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.2462 0.1332 2.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6518 -105.8820 -78.5081 0.0016 -0.0011 -0.1853

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