GENERAL INFO

Title: /vacuum/complexes nchircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 7 Ir 1 N 1 O 1 P 2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

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: -997.334993183 Eh
Zero-point correction 0.084194 Eh
Thermal correction to Energy 0.096218 Eh
Thermal correction to Enthalpy 0.097162 Eh
Thermal correction to Gibbs Free Energy 0.042383 Eh
Sum of electronic and zero-point Energies -997.250799 Eh
Sum of electronic and thermal Energies -997.238775 Eh
Sum of electronic and thermal Enthalpies -997.237831 Eh
Sum of electronic and thermal Free Energies -997.292611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 6.4682 -0.0112 6.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4401 -43.6994 -72.3722 -0.0003 0.0000 -0.1206

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