GENERAL INFO

Title: 9_tbu_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 42 H 40 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: 1 2 1 2 1 2

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -2450.03583151 Eh
low model 0.367866195856 Eh
high model -2450.035831506160 Eh
low real 0.390786132586 Eh
Oniom : Extrapolated energy -2450.012911569431 Eh

Spin

S^2

S**2 before annihilation = 0.7718

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -6.4766 7.1001 9.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0642 -192.2746 -210.9408 10.9532 -4.1406 -7.3799

JOB |

Energies

Energy Value Units
SCF Done: -2450.03583151 Eh
low model 0.367866195857 Eh
high model -2450.035831507342 Eh
low real 0.390786132587 Eh
Oniom : Extrapolated energy -2450.012911570611 Eh
Zero-point correction 0.735249 Eh
Thermal correction to Energy 0.777334 Eh
Thermal correction to Enthalpy 0.778278 Eh
Thermal correction to Gibbs Free Energy 0.659602 Eh
Sum of electronic and zero-point Energies -2449.277663 Eh
Sum of electronic and thermal Energies -2449.235577 Eh
Sum of electronic and thermal Enthalpies -2449.234633 Eh
Sum of electronic and thermal Free Energies -2449.353310 Eh

Spin

S^2

S**2 before annihilation = 0.7718

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 -6.6761 6.7147 9.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4410 -192.2013 -210.3583 10.6285 -1.3044 -7.8496

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