GENERAL INFO

Title: 6major_tbu_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5617
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 Minimum
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: -3868.88823647 Eh
low model 8.990312041383 Eh
high model -3868.888236465507 Eh
low real 9.012019789949 Eh
Oniom : Extrapolated energy -3868.866528716941 Eh

Spin

S^2

S**2 before annihilation = 0.7692

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 2.8780 -1.9642 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0661 -301.3436 -303.3597 15.3069 7.7492 6.9239

JOB |

Energies

Energy Value Units
SCF Done: -3868.88823647 Eh
low model 8.990312041385 Eh
high model -3868.888236466379 Eh
low real 9.012019789952 Eh
Oniom : Extrapolated energy -3868.866528717812 Eh
Zero-point correction 0.747235 Eh
Thermal correction to Energy 0.793541 Eh
Thermal correction to Enthalpy 0.794485 Eh
Thermal correction to Gibbs Free Energy 0.667788 Eh
Sum of electronic and zero-point Energies -3868.119293 Eh
Sum of electronic and thermal Energies -3868.072987 Eh
Sum of electronic and thermal Enthalpies -3868.072043 Eh
Sum of electronic and thermal Free Energies -3868.198741 Eh

Spin

S^2

S**2 before annihilation = 0.7692

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 2.8757 -1.7791 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.6837 -300.1968 -304.5805 14.0325 6.2382 4.9536

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