GENERAL INFO

Title: TSmajor_d_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 55 H 52 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: -4647.77621153 Eh
Zero-point correction 0.954111 Eh
Thermal correction to Energy 1.006037 Eh
Thermal correction to Enthalpy 1.006981 Eh
Thermal correction to Gibbs Free Energy 0.869330 Eh
Sum of electronic and zero-point Energies -4646.822101 Eh
Sum of electronic and thermal Energies -4646.770174 Eh
Sum of electronic and thermal Enthalpies -4646.769230 Eh
Sum of electronic and thermal Free Energies -4646.906881 Eh

Spin

S^2

S**2 before annihilation = 0.7710

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4882 -6.1953 4.9928 8.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.6159 -380.4604 -398.9286 8.5385 24.1646 -6.3902

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