GENERAL INFO

Title: TSminor_e_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 47 H 44 Cl 3 Ir 1 N 3 O 1
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: -3541.76919073 Eh
Zero-point correction 0.799407 Eh
Thermal correction to Energy 0.846823 Eh
Thermal correction to Enthalpy 0.847767 Eh
Thermal correction to Gibbs Free Energy 0.719874 Eh
Sum of electronic and zero-point Energies -3540.969784 Eh
Sum of electronic and thermal Energies -3540.922368 Eh
Sum of electronic and thermal Enthalpies -3540.921424 Eh
Sum of electronic and thermal Free Energies -3541.049316 Eh

Spin

S^2

S**2 before annihilation = 0.7690

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 0.7900 -5.6941 7.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.5315 -294.3365 -348.2111 14.2301 25.1705 0.6171

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