GENERAL INFO

Title: /vacuum/complexes fenilclircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 Cl 1 Ir 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.36401653 Eh
Zero-point correction 0.145541 Eh
Thermal correction to Energy 0.161157 Eh
Thermal correction to Enthalpy 0.162101 Eh
Thermal correction to Gibbs Free Energy 0.099114 Eh
Sum of electronic and zero-point Energies -1595.218476 Eh
Sum of electronic and thermal Energies -1595.202860 Eh
Sum of electronic and thermal Enthalpies -1595.201916 Eh
Sum of electronic and thermal Free Energies -1595.264902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 0.0005 0.0007 1.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4564 -96.9023 -108.2668 0.0081 0.0006 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License