GENERAL INFO

Title: 7major_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 37 H 28 Cl 3 Ir 1 N 3 O 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -3947.42424765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9928 -2.5934 -4.0164 4.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5403 -276.2828 -285.2320 14.5789 15.1494 10.3659

JOB |

Energies

Energy Value Units
SCF Done: -3947.42424765 Eh
Zero-point correction 0.569858 Eh
Thermal correction to Energy 0.611123 Eh
Thermal correction to Enthalpy 0.612067 Eh
Thermal correction to Gibbs Free Energy 0.494869 Eh
Sum of electronic and zero-point Energies -3946.854390 Eh
Sum of electronic and thermal Energies -3946.813125 Eh
Sum of electronic and thermal Enthalpies -3946.812181 Eh
Sum of electronic and thermal Free Energies -3946.929378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0652 -1.6285 -3.4097 3.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3916 -279.9844 -285.4412 16.3575 11.1627 11.3429

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