GENERAL INFO

Title: 13_[vac]_COH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120448
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C28H29IrNO3P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1810.92909141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0701 7.5729 -9.1101 12.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3098 -207.2590 -236.5764 3.0167 -11.2439 -8.3937

JOB |

Energies

Energy Value Units
SCF Done: -1810.92909141 Eh
Zero-point correction 0.507027 Eh
Thermal correction to Energy 0.538973 Eh
Thermal correction to Enthalpy 0.539918 Eh
Thermal correction to Gibbs Free Energy 0.445392 Eh
Sum of electronic and zero-point Energies -1810.422065 Eh
Sum of electronic and thermal Energies -1810.390118 Eh
Sum of electronic and thermal Enthalpies -1810.389174 Eh
Sum of electronic and thermal Free Energies -1810.483700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0701 7.5729 -9.1101 12.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3099 -207.2590 -236.5764 3.0167 -11.2439 -8.3937

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