GENERAL INFO

Title: 7major_tbu_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5588
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): 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: -4183.24726772 Eh
Zero-point correction 0.737928 Eh
Thermal correction to Energy 0.784947 Eh
Thermal correction to Enthalpy 0.785891 Eh
Thermal correction to Gibbs Free Energy 0.659112 Eh
Sum of electronic and zero-point Energies -4182.509340 Eh
Sum of electronic and thermal Energies -4182.462321 Eh
Sum of electronic and thermal Enthalpies -4182.461377 Eh
Sum of electronic and thermal Free Energies -4182.588156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 -1.9633 -2.7591 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2810 -316.3806 -326.6650 12.5156 10.4297 6.4553

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