GENERAL INFO

Title: ircoph32_H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: CH8IrOP2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -905.106351748 Eh
Zero-point correction 0.074923 Eh
Thermal correction to Energy 0.082878 Eh
Thermal correction to Enthalpy 0.083822 Eh
Thermal correction to Gibbs Free Energy 0.040445 Eh
Sum of electronic and zero-point Energies -905.031429 Eh
Sum of electronic and thermal Energies -905.023474 Eh
Sum of electronic and thermal Enthalpies -905.022530 Eh
Sum of electronic and thermal Free Energies -905.065907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -5.0227 0.0204 5.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9427 -55.4196 -62.8045 0.0091 0.0064 -0.0264

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