GENERAL INFO

Title: /vacuum/complexes fenilno2ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 Ir 1 N 1 O 3 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: -1340.28379949 Eh
Zero-point correction 0.157687 Eh
Thermal correction to Energy 0.174684 Eh
Thermal correction to Enthalpy 0.175628 Eh
Thermal correction to Gibbs Free Energy 0.108793 Eh
Sum of electronic and zero-point Energies -1340.126113 Eh
Sum of electronic and thermal Energies -1340.109116 Eh
Sum of electronic and thermal Enthalpies -1340.108171 Eh
Sum of electronic and thermal Free Energies -1340.175007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7185 0.0001 -0.0009 5.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9833 -97.3972 -113.9227 -0.0151 0.0021 0.0055

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