GENERAL INFO

Title: TSmajor_tbu_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 43 H 40 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: -3868.82383426 Eh
low model 0.378240608734 Eh
high model -3868.823834257556 Eh
low real 0.399718278475 Eh
Oniom : Extrapolated energy -3868.802356587815 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1832 1.3911 -2.2580 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2634 -282.4325 -299.0534 16.9167 13.3881 3.5558

JOB |

Energies

Energy Value Units
SCF Done: -3868.82383426 Eh
low model 0.378240608734 Eh
high model -3868.823834258322 Eh
low real 0.399718278474 Eh
Oniom : Extrapolated energy -3868.802356588582 Eh
Zero-point correction 0.742614 Eh
Thermal correction to Energy 0.790023 Eh
Thermal correction to Enthalpy 0.790967 Eh
Thermal correction to Gibbs Free Energy 0.659492 Eh
Sum of electronic and zero-point Energies -3868.059743 Eh
Sum of electronic and thermal Energies -3868.012334 Eh
Sum of electronic and thermal Enthalpies -3868.011390 Eh
Sum of electronic and thermal Free Energies -3868.142865 Eh

Spin

S^2

S**2 before annihilation = 0.7763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2546 1.3934 -2.2226 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4717 -282.3576 -298.9909 17.0507 13.4389 3.5086

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