GENERAL INFO

Title: TSmajor_d_phenyl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 60 H 54 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: -3829.51572130 Eh
low model 0.289922589978 Eh
high model -3829.515721296315 Eh
low real 0.381074120738 Eh
Oniom : Extrapolated energy -3829.424569765555 Eh
Zero-point correction 1.055291 Eh
Thermal correction to Energy 1.107400 Eh
Thermal correction to Enthalpy 1.108344 Eh
Thermal correction to Gibbs Free Energy 0.966098 Eh
Sum of electronic and zero-point Energies -3828.369279 Eh
Sum of electronic and thermal Energies -3828.317170 Eh
Sum of electronic and thermal Enthalpies -3828.316226 Eh
Sum of electronic and thermal Free Energies -3828.458472 Eh

Spin

S^2

S**2 before annihilation = 0.7823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1039 -4.0144 3.6903 5.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.2953 -266.0047 -286.1995 5.5804 14.9367 -4.9050

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