GENERAL INFO

Title: /vacuum/complexes iircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 I 1 Ir 1 O 1 P 2
Calculation type: Single point TS
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: -915.586367437 Eh
Zero-point correction 0.066356 Eh
Thermal correction to Energy 0.077197 Eh
Thermal correction to Enthalpy 0.078141 Eh
Thermal correction to Gibbs Free Energy 0.026131 Eh
Sum of electronic and zero-point Energies -915.520012 Eh
Sum of electronic and thermal Energies -915.509170 Eh
Sum of electronic and thermal Enthalpies -915.508226 Eh
Sum of electronic and thermal Free Energies -915.560236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 0.0002 -0.0005 2.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8751 -64.1670 -86.5029 0.0003 -0.0016 0.0000

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