GENERAL INFO

Title: /vacuum/complexes sih3-ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 9 Ir 1 O 1 P 2 Si 1
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: -1195.41367047 Eh
Zero-point correction 0.090252 Eh
Thermal correction to Energy 0.102239 Eh
Thermal correction to Enthalpy 0.103183 Eh
Thermal correction to Gibbs Free Energy 0.049789 Eh
Sum of electronic and zero-point Energies -1195.323419 Eh
Sum of electronic and thermal Energies -1195.311432 Eh
Sum of electronic and thermal Enthalpies -1195.310488 Eh
Sum of electronic and thermal Free Energies -1195.363881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5540 -0.0002 -0.3347 0.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7795 -63.0233 -81.7374 -0.0098 -0.0891 0.0001

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