GENERAL INFO

Title: /vacuum/complexes ohircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 7 Ir 1 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -979.939569319 Eh
Zero-point correction 0.078056 Eh
Thermal correction to Energy 0.089075 Eh
Thermal correction to Enthalpy 0.090019 Eh
Thermal correction to Gibbs Free Energy 0.037841 Eh
Sum of electronic and zero-point Energies -979.861513 Eh
Sum of electronic and thermal Energies -979.850494 Eh
Sum of electronic and thermal Enthalpies -979.849550 Eh
Sum of electronic and thermal Free Energies -979.901729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1199 -0.6511 -0.0026 1.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2445 -80.8894 -72.0064 -5.7089 -0.0039 0.0123

Report data Creative Commons License
This HTML file Creative Commons License