GENERAL INFO

Title: /vacuum/complexes fenilircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 11 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: -1135.76746806 Eh
Zero-point correction 0.155119 Eh
Thermal correction to Energy 0.169490 Eh
Thermal correction to Enthalpy 0.170434 Eh
Thermal correction to Gibbs Free Energy 0.110920 Eh
Sum of electronic and zero-point Energies -1135.612349 Eh
Sum of electronic and thermal Energies -1135.597978 Eh
Sum of electronic and thermal Enthalpies -1135.597034 Eh
Sum of electronic and thermal Free Energies -1135.656548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 0.0001 0.0005 0.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2028 -86.0623 -97.8391 -0.0010 -0.0005 0.0007

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