GENERAL INFO

Title: /vacuum/complexes ph3ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 9 Ir 1 O 1 P 3
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: -1247.05405263 Eh
Zero-point correction 0.093734 Eh
Thermal correction to Energy 0.106076 Eh
Thermal correction to Enthalpy 0.107020 Eh
Thermal correction to Gibbs Free Energy 0.051220 Eh
Sum of electronic and zero-point Energies -1246.960318 Eh
Sum of electronic and thermal Energies -1246.947977 Eh
Sum of electronic and thermal Enthalpies -1246.947033 Eh
Sum of electronic and thermal Free Energies -1247.002832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -4.3357 0.0069 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4239 -60.7013 -74.6952 0.0076 0.0000 -0.0825

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