GENERAL INFO

Title: /vacuum/complexes ch3-ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.012816596 Eh
Zero-point correction 0.100929 Eh
Thermal correction to Energy 0.112364 Eh
Thermal correction to Enthalpy 0.113308 Eh
Thermal correction to Gibbs Free Energy 0.061178 Eh
Sum of electronic and zero-point Energies -943.911887 Eh
Sum of electronic and thermal Energies -943.900453 Eh
Sum of electronic and thermal Enthalpies -943.899509 Eh
Sum of electronic and thermal Free Energies -943.951638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 -1.3316 0.0128 1.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0438 -82.5926 -73.3409 -0.0719 0.0005 0.0668

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