GENERAL INFO

Title: /vacuum/complexes heircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 He 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -906.751347792 Eh
Zero-point correction 0.067016 Eh
Thermal correction to Energy 0.077598 Eh
Thermal correction to Enthalpy 0.078543 Eh
Thermal correction to Gibbs Free Energy 0.028076 Eh
Sum of electronic and zero-point Energies -906.684332 Eh
Sum of electronic and thermal Energies -906.673749 Eh
Sum of electronic and thermal Enthalpies -906.672805 Eh
Sum of electronic and thermal Free Energies -906.723272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7967 -0.0454 2.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3649 -56.4795 -61.3880 0.0001 0.0000 -0.0058

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