GENERAL INFO

Title: /vacuum/complexes h2oircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.315699150 Eh
Zero-point correction 0.090192 Eh
Thermal correction to Energy 0.102127 Eh
Thermal correction to Enthalpy 0.103071 Eh
Thermal correction to Gibbs Free Energy 0.049024 Eh
Sum of electronic and zero-point Energies -980.225507 Eh
Sum of electronic and thermal Energies -980.213572 Eh
Sum of electronic and thermal Enthalpies -980.212628 Eh
Sum of electronic and thermal Free Energies -980.266675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7862 -5.5749 -0.0008 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2244 -52.0414 -64.8073 -3.0328 0.0021 0.0031

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