GENERAL INFO

Title: /vacuum/complexes pme3ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 15 Ir 1 O 1 P 3
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: -1365.04962586 Eh
Zero-point correction 0.181767 Eh
Thermal correction to Energy 0.198392 Eh
Thermal correction to Enthalpy 0.199336 Eh
Thermal correction to Gibbs Free Energy 0.136244 Eh
Sum of electronic and zero-point Energies -1364.867859 Eh
Sum of electronic and thermal Energies -1364.851234 Eh
Sum of electronic and thermal Enthalpies -1364.850290 Eh
Sum of electronic and thermal Free Energies -1364.913381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5990 0.0671 -0.0606 4.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5523 -65.2394 -91.2627 -0.3064 0.1052 0.0620

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