GENERAL INFO

Title: /vacuum/complexes fircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 F 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1003.98266372 Eh
Zero-point correction 0.066889 Eh
Thermal correction to Energy 0.077507 Eh
Thermal correction to Enthalpy 0.078451 Eh
Thermal correction to Gibbs Free Energy 0.027223 Eh
Sum of electronic and zero-point Energies -1003.915775 Eh
Sum of electronic and thermal Energies -1003.905157 Eh
Sum of electronic and thermal Enthalpies -1003.904213 Eh
Sum of electronic and thermal Free Energies -1003.955441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5848 0.0002 0.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9894 -84.4316 -69.1752 -0.0183 0.0001 -0.0011

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