GENERAL INFO

Title: rh_complex_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66927
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C13H22BF2N4O2Rh
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1213.75316838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1174 11.3402 -2.9722 16.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5949 -123.3028 -159.7088 22.3382 -3.8607 6.5430

JOB |

Energies

Energy Value Units
SCF Done: -1213.75316838 Eh
Zero-point correction 0.361292 Eh
Thermal correction to Energy 0.385450 Eh
Thermal correction to Enthalpy 0.386394 Eh
Thermal correction to Gibbs Free Energy 0.308039 Eh
Sum of electronic and zero-point Energies -1213.391877 Eh
Sum of electronic and thermal Energies -1213.367719 Eh
Sum of electronic and thermal Enthalpies -1213.366774 Eh
Sum of electronic and thermal Free Energies -1213.445130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1174 11.3402 -2.9722 16.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5949 -123.3028 -159.7088 22.3382 -3.8607 6.5430

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