GENERAL INFO

Title: 11_[H]_CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120446
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: -1810.92249512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4488 10.9914 -3.0305 11.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4984 -202.6839 -218.3803 -5.3871 -12.8919 -7.2514

JOB |

Energies

Energy Value Units
SCF Done: -1810.92249512 Eh
Zero-point correction 0.499512 Eh
Thermal correction to Energy 0.532352 Eh
Thermal correction to Enthalpy 0.533297 Eh
Thermal correction to Gibbs Free Energy 0.434592 Eh
Sum of electronic and zero-point Energies -1810.422983 Eh
Sum of electronic and thermal Energies -1810.390143 Eh
Sum of electronic and thermal Enthalpies -1810.389199 Eh
Sum of electronic and thermal Free Energies -1810.487903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4487 10.9914 -3.0305 11.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4985 -202.6839 -218.3803 -5.3872 -12.8919 -7.2514

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