GENERAL INFO

Title: TSmajor_c_phenyl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5634
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: Geometry optimization TS
Method(s): ONIOM wB97XD UFF - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2 0 2 0 2

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -3829.51665934 Eh
low model 0.285403689639 Eh
high model -3829.516659337048 Eh
low real 0.323602585497 Eh
Oniom : Extrapolated energy -3829.478460441190 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6441 -3.3149 3.6112 4.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.6741 -267.3094 -287.8634 6.4500 13.6108 -3.8519

JOB |

Energies

Energy Value Units
SCF Done: -3829.51665934 Eh
low model 0.285403689638 Eh
high model -3829.516659336897 Eh
low real 0.323602585497 Eh
Oniom : Extrapolated energy -3829.478460441037 Eh
Zero-point correction 0.803415 Eh
Thermal correction to Energy 0.853304 Eh
Thermal correction to Enthalpy 0.854249 Eh
Thermal correction to Gibbs Free Energy 0.717431 Eh
Sum of electronic and zero-point Energies -3828.675045 Eh
Sum of electronic and thermal Energies -3828.625156 Eh
Sum of electronic and thermal Enthalpies -3828.624212 Eh
Sum of electronic and thermal Free Energies -3828.761030 Eh

Spin

S^2

S**2 before annihilation = 0.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 -3.6296 3.7902 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0024 -266.6573 -287.5287 6.2225 13.9643 -3.4908

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