GENERAL INFO

Title: 07_[vac]
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120442
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H19IrNO2P
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: -1424.76331536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2113 9.1826 4.0023 10.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5574 -148.2536 -181.1892 -5.3731 -10.3481 -3.8710

JOB |

Energies

Energy Value Units
SCF Done: -1424.76331536 Eh
Zero-point correction 0.341531 Eh
Thermal correction to Energy 0.364643 Eh
Thermal correction to Enthalpy 0.365587 Eh
Thermal correction to Gibbs Free Energy 0.288113 Eh
Sum of electronic and zero-point Energies -1424.421784 Eh
Sum of electronic and thermal Energies -1424.398672 Eh
Sum of electronic and thermal Enthalpies -1424.397728 Eh
Sum of electronic and thermal Free Energies -1424.475202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2113 9.1826 4.0023 10.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5573 -148.2536 -181.1892 -5.3731 -10.3481 -3.8710

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