GENERAL INFO

Title: 5_e_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 46 H 44 Ir 1 N 3 O 1
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2123.19469209 Eh
Zero-point correction 0.792679 Eh
Thermal correction to Energy 0.834818 Eh
Thermal correction to Enthalpy 0.835762 Eh
Thermal correction to Gibbs Free Energy 0.721514 Eh
Sum of electronic and zero-point Energies -2122.402013 Eh
Sum of electronic and thermal Energies -2122.359874 Eh
Sum of electronic and thermal Enthalpies -2122.358930 Eh
Sum of electronic and thermal Free Energies -2122.473178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8721 -3.9173 3.2845 7.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3008 -261.7507 -288.5367 16.8638 12.0091 -29.7411

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