GENERAL INFO

Title: TSminor_c_phenyl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 48 H 42 Cl 3 Ir 1 N 3 O 1 S 2
Calculation type: Single point Structure
Method(s): ONIOM wB97XD UFF - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2 0 2 0 2

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -3829.50950985 Eh
low model 0.294824085410 Eh
high model -3829.509509851260 Eh
low real 0.329664266351 Eh
Oniom : Extrapolated energy -3829.474669670319 Eh
Zero-point correction 0.803179 Eh
Thermal correction to Energy 0.853151 Eh
Thermal correction to Enthalpy 0.854095 Eh
Thermal correction to Gibbs Free Energy 0.716343 Eh
Sum of electronic and zero-point Energies -3828.671490 Eh
Sum of electronic and thermal Energies -3828.621519 Eh
Sum of electronic and thermal Enthalpies -3828.620575 Eh
Sum of electronic and thermal Free Energies -3828.758326 Eh

Spin

S^2

S**2 before annihilation = 0.7794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4400 2.3837 -2.3543 4.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.6410 -276.4077 -292.7883 18.0276 12.2054 2.9380

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