GENERAL INFO

Title: 5_tbu_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5610
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: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -2450.25305126 Eh
low model 0.376388238223 Eh
high model -2450.253051255112 Eh
low real 0.399030860007 Eh
Oniom : Extrapolated energy -2450.230408633329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7103 -2.7512 2.3225 4.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5455 -231.0885 -256.6507 7.7660 8.3249 -3.6254

JOB |

Energies

Energy Value Units
SCF Done: -2450.25305125 Eh
low model 0.376388238224 Eh
high model -2450.253051254362 Eh
low real 0.399030860007 Eh
Oniom : Extrapolated energy -2450.230408632579 Eh
Zero-point correction 0.734801 Eh
Thermal correction to Energy 0.776710 Eh
Thermal correction to Enthalpy 0.777654 Eh
Thermal correction to Gibbs Free Energy 0.659758 Eh
Sum of electronic and zero-point Energies -2449.495608 Eh
Sum of electronic and thermal Energies -2449.453699 Eh
Sum of electronic and thermal Enthalpies -2449.452755 Eh
Sum of electronic and thermal Free Energies -2449.570651 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7656 -2.6091 2.0036 4.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4456 -231.8387 -257.0999 7.7423 9.0057 -4.9850

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