GENERAL INFO

Title: 10_[H]
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120445
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H21IrNO2P
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: -1425.96960568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1004 8.3012 0.8033 9.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5709 -146.2968 -177.1396 3.1317 0.6642 0.3283

JOB |

Energies

Energy Value Units
SCF Done: -1425.96960568 Eh
Zero-point correction 0.359960 Eh
Thermal correction to Energy 0.383459 Eh
Thermal correction to Enthalpy 0.384404 Eh
Thermal correction to Gibbs Free Energy 0.308141 Eh
Sum of electronic and zero-point Energies -1425.609645 Eh
Sum of electronic and thermal Energies -1425.586146 Eh
Sum of electronic and thermal Enthalpies -1425.585202 Eh
Sum of electronic and thermal Free Energies -1425.661465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1004 8.3012 0.8033 9.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5708 -146.2968 -177.1396 3.1317 0.6642 0.3283

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