GENERAL INFO

Title: 9_tbu_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 42 H 40 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: 1 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: -2764.57369999 Eh
Zero-point correction 0.725277 Eh
Thermal correction to Energy 0.768133 Eh
Thermal correction to Enthalpy 0.769077 Eh
Thermal correction to Gibbs Free Energy 0.650905 Eh
Sum of electronic and zero-point Energies -2763.848423 Eh
Sum of electronic and thermal Energies -2763.805567 Eh
Sum of electronic and thermal Enthalpies -2763.804623 Eh
Sum of electronic and thermal Free Energies -2763.922795 Eh

Spin

S^2

S**2 before annihilation = 0.7649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1254 -9.2879 4.6698 11.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.5257 -245.3518 -266.8532 10.3417 12.0783 -8.0854

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