GENERAL INFO

Title: 8_tbu_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5598
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: 0 3

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: -2764.64878255 Eh
Zero-point correction 0.721335 Eh
Thermal correction to Energy 0.763419 Eh
Thermal correction to Enthalpy 0.764363 Eh
Thermal correction to Gibbs Free Energy 0.647510 Eh
Sum of electronic and zero-point Energies -2763.927447 Eh
Sum of electronic and thermal Energies -2763.885364 Eh
Sum of electronic and thermal Enthalpies -2763.884420 Eh
Sum of electronic and thermal Free Energies -2764.001273 Eh

Spin

S^2

S**2 before annihilation = 2.0552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6805 -7.6425 -5.1164 15.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5095 -285.0157 -321.4120 -0.2760 28.6313 -1.6041

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