GENERAL INFO

Title: /vacuum/complexes fenilomeircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 13 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: -1250.29627579 Eh
Zero-point correction 0.187850 Eh
Thermal correction to Energy 0.204774 Eh
Thermal correction to Enthalpy 0.205718 Eh
Thermal correction to Gibbs Free Energy 0.140147 Eh
Sum of electronic and zero-point Energies -1250.108426 Eh
Sum of electronic and thermal Energies -1250.091502 Eh
Sum of electronic and thermal Enthalpies -1250.090557 Eh
Sum of electronic and thermal Free Energies -1250.156129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 0.0007 -1.1367 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4976 -97.9000 -109.7815 -0.0026 8.1998 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License