GENERAL INFO

Title: /vacuum/complexes tiofenoircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 10 Ir 1 O 1 P 2 S 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1456.91004259 Eh
Zero-point correction 0.133881 Eh
Thermal correction to Energy 0.148416 Eh
Thermal correction to Enthalpy 0.149360 Eh
Thermal correction to Gibbs Free Energy 0.088874 Eh
Sum of electronic and zero-point Energies -1456.776161 Eh
Sum of electronic and thermal Energies -1456.761627 Eh
Sum of electronic and thermal Enthalpies -1456.760683 Eh
Sum of electronic and thermal Free Energies -1456.821168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5912 -0.6814 0.0119 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2636 -75.4060 -89.6555 13.0574 0.6291 -0.8028

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