GENERAL INFO

Title: /vacuum/complexes oircoph32_nhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17254
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 - 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: -979.328882495 Eh
Zero-point correction 0.065074 Eh
Thermal correction to Energy 0.075666 Eh
Thermal correction to Enthalpy 0.076610 Eh
Thermal correction to Gibbs Free Energy 0.025885 Eh
Sum of electronic and zero-point Energies -979.263808 Eh
Sum of electronic and thermal Energies -979.253217 Eh
Sum of electronic and thermal Enthalpies -979.252272 Eh
Sum of electronic and thermal Free Energies -979.302997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.2462 0.1333 2.2502

Quadrupole moment

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

Report data Creative Commons License
This HTML file Creative Commons License