GENERAL INFO

Title: /vacuum/complexes ofenoircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 10 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: -1133.92158553 Eh
Zero-point correction 0.136772 Eh
Thermal correction to Energy 0.151082 Eh
Thermal correction to Enthalpy 0.152026 Eh
Thermal correction to Gibbs Free Energy 0.090790 Eh
Sum of electronic and zero-point Energies -1133.784814 Eh
Sum of electronic and thermal Energies -1133.770503 Eh
Sum of electronic and thermal Enthalpies -1133.769559 Eh
Sum of electronic and thermal Free Energies -1133.830795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8883 -0.5941 -0.0024 3.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8584 -64.5325 -82.5295 7.4991 -0.0340 0.0871

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