GENERAL INFO

Title: TSmajor_tbu_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5603
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: -4183.31638391 Eh
Zero-point correction 0.732463 Eh
Thermal correction to Energy 0.780188 Eh
Thermal correction to Enthalpy 0.781133 Eh
Thermal correction to Gibbs Free Energy 0.650205 Eh
Sum of electronic and zero-point Energies -4182.583921 Eh
Sum of electronic and thermal Energies -4182.536195 Eh
Sum of electronic and thermal Enthalpies -4182.535251 Eh
Sum of electronic and thermal Free Energies -4182.666179 Eh

Spin

S^2

S**2 before annihilation = 0.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3201 2.1288 -5.2524 7.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.0556 -323.7314 -347.4719 22.2125 22.4128 9.9637

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