GENERAL INFO

Title: TSminor_tbu_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 43 H 40 Cl 3 Ir 1 N 3 O 1 S 2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -4183.32222225 Eh
Zero-point correction 0.732806 Eh
Thermal correction to Energy 0.780362 Eh
Thermal correction to Enthalpy 0.781306 Eh
Thermal correction to Gibbs Free Energy 0.652071 Eh
Sum of electronic and zero-point Energies -4182.589416 Eh
Sum of electronic and thermal Energies -4182.541860 Eh
Sum of electronic and thermal Enthalpies -4182.540916 Eh
Sum of electronic and thermal Free Energies -4182.670151 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3910 -5.6517 5.0121 8.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.1525 -313.5334 -332.0405 9.0316 21.7810 -5.3167

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