GENERAL INFO

Title: TSminor_d_phenyl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5635
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: -3829.50736302 Eh
low model 0.299357432068 Eh
high model -3829.507363023439 Eh
low real 0.385467619401 Eh
Oniom : Extrapolated energy -3829.421252836106 Eh
Zero-point correction 1.054731 Eh
Thermal correction to Energy 1.107077 Eh
Thermal correction to Enthalpy 1.108021 Eh
Thermal correction to Gibbs Free Energy 0.963857 Eh
Sum of electronic and zero-point Energies -3828.366522 Eh
Sum of electronic and thermal Energies -3828.314176 Eh
Sum of electronic and thermal Enthalpies -3828.313232 Eh
Sum of electronic and thermal Free Energies -3828.457395 Eh

Spin

S^2

S**2 before annihilation = 0.7811

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8356 2.6947 -1.9704 5.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.2840 -278.0156 -291.6311 20.0007 13.2496 1.8839

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