GENERAL INFO

Title: /vacuum/complexes nme3ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 15 Ir 1 N 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: -1078.40556422 Eh
Zero-point correction 0.191565 Eh
Thermal correction to Energy 0.206134 Eh
Thermal correction to Enthalpy 0.207079 Eh
Thermal correction to Gibbs Free Energy 0.148925 Eh
Sum of electronic and zero-point Energies -1078.213999 Eh
Sum of electronic and thermal Energies -1078.199430 Eh
Sum of electronic and thermal Enthalpies -1078.198486 Eh
Sum of electronic and thermal Free Energies -1078.256639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6409 0.0640 0.1417 4.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9470 -58.0825 -84.5678 -0.2869 -0.3593 0.0157

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