GENERAL INFO

Title: 4_tbu_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 42 H 41 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 1 1 1 1 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -2450.68384961 Eh
low model 0.353391000987 Eh
high model -2450.683849608108 Eh
low real 0.376045761762 Eh
Oniom : Extrapolated energy -2450.661194847333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5319 -3.4712 1.4331 5.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4795 -203.3514 -219.2464 15.5458 -3.1483 5.3308

JOB |

Energies

Energy Value Units
SCF Done: -2450.68384961 Eh
low model 0.353391000989 Eh
high model -2450.683849607572 Eh
low real 0.376045761764 Eh
Oniom : Extrapolated energy -2450.661194846797 Eh
Zero-point correction 0.748516 Eh
Thermal correction to Energy 0.790722 Eh
Thermal correction to Enthalpy 0.791666 Eh
Thermal correction to Gibbs Free Energy 0.673476 Eh
Sum of electronic and zero-point Energies -2449.912679 Eh
Sum of electronic and thermal Energies -2449.870473 Eh
Sum of electronic and thermal Enthalpies -2449.869529 Eh
Sum of electronic and thermal Free Energies -2449.987719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3479 -3.5952 1.6281 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9366 -199.6768 -219.5204 14.9557 -2.4481 3.2705

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