GENERAL INFO

Title: TSminor_e_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 47 H 44 Cl 3 Ir 1 N 3 O 1
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: -3227.26689477 Eh
low model 0.317714315486 Eh
high model -3227.266894771675 Eh
low real 0.336736770403 Eh
Oniom : Extrapolated energy -3227.247872316757 Eh

Spin

S^2

S**2 before annihilation = 0.7720

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9652 0.6920 -2.6292 4.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1148 -263.1725 -298.8657 10.4622 16.1194 -1.8096

JOB |

Energies

Energy Value Units
SCF Done: -3227.26689477 Eh
low model 0.317714315486 Eh
high model -3227.266894771327 Eh
low real 0.336736770403 Eh
Oniom : Extrapolated energy -3227.247872316410 Eh
Zero-point correction 0.810149 Eh
Thermal correction to Energy 0.857969 Eh
Thermal correction to Enthalpy 0.858913 Eh
Thermal correction to Gibbs Free Energy 0.728151 Eh
Sum of electronic and zero-point Energies -3226.437723 Eh
Sum of electronic and thermal Energies -3226.389904 Eh
Sum of electronic and thermal Enthalpies -3226.388960 Eh
Sum of electronic and thermal Free Energies -3226.519721 Eh

Spin

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9849 0.6896 -2.6199 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1942 -263.1407 -298.8509 10.4984 16.1439 -1.8158

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