GENERAL INFO

Title: /vacuum/complexes h2ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 Ir 1 O 1 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: -905.043644458 Eh
Zero-point correction 0.080953 Eh
Thermal correction to Energy 0.091347 Eh
Thermal correction to Enthalpy 0.092291 Eh
Thermal correction to Gibbs Free Energy 0.042072 Eh
Sum of electronic and zero-point Energies -904.962692 Eh
Sum of electronic and thermal Energies -904.952297 Eh
Sum of electronic and thermal Enthalpies -904.951353 Eh
Sum of electronic and thermal Free Energies -905.001573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.6588 0.0003 2.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3867 -55.1422 -62.0946 -0.0002 0.0004 -0.0040

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