GENERAL INFO

Title: TSminor_d_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 55 H 52 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: -3868.82106377 Eh
low model 0.271448303087 Eh
high model -3868.821063773853 Eh
low real 0.345438237787 Eh
Oniom : Extrapolated energy -3868.747073839153 Eh

Spin

S^2

S**2 before annihilation = 0.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0512 1.9738 -2.3009 4.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.8374 -283.2804 -299.2391 17.7916 12.8509 3.0325

JOB |

Energies

Energy Value Units
SCF Done: -3868.82106378 Eh
low model 0.271448303088 Eh
high model -3868.821063775026 Eh
low real 0.345438237787 Eh
Oniom : Extrapolated energy -3868.747073840327 Eh
Zero-point correction 0.993874 Eh
Thermal correction to Energy 1.043836 Eh
Thermal correction to Enthalpy 1.044780 Eh
Thermal correction to Gibbs Free Energy 0.905472 Eh
Sum of electronic and zero-point Energies -3867.753200 Eh
Sum of electronic and thermal Energies -3867.703238 Eh
Sum of electronic and thermal Enthalpies -3867.702293 Eh
Sum of electronic and thermal Free Energies -3867.841602 Eh

Spin

S^2

S**2 before annihilation = 0.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4384 2.0895 -2.0995 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8790 -283.3164 -298.8708 18.8775 13.1190 2.7222

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