GENERAL INFO

Title: /vacuum/complexes cchircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 Ir 1 O 1 P 2
Calculation type: Single point TS
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: -980.866595280 Eh
Zero-point correction 0.083698 Eh
Thermal correction to Energy 0.095374 Eh
Thermal correction to Enthalpy 0.096318 Eh
Thermal correction to Gibbs Free Energy 0.044131 Eh
Sum of electronic and zero-point Energies -980.782897 Eh
Sum of electronic and thermal Energies -980.771222 Eh
Sum of electronic and thermal Enthalpies -980.770277 Eh
Sum of electronic and thermal Free Energies -980.822464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 0.2382 -0.0006 0.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4869 -82.5543 -78.1056 5.1471 0.0002 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License