GENERAL INFO

Title: 4_tbu_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 42 H 41 Ir 1 N 3 O 1 S 2
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: 1 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: -2765.21130896 Eh
Zero-point correction 0.743326 Eh
Thermal correction to Energy 0.781616 Eh
Thermal correction to Enthalpy 0.782560 Eh
Thermal correction to Gibbs Free Energy 0.676837 Eh
Sum of electronic and zero-point Energies -2764.467983 Eh
Sum of electronic and thermal Energies -2764.429693 Eh
Sum of electronic and thermal Enthalpies -2764.428749 Eh
Sum of electronic and thermal Free Energies -2764.534472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0213 -4.2651 -3.8054 5.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4128 -261.8233 -285.7596 14.9558 10.5092 11.2195

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