GENERAL INFO

Title: ch3rh_complex_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66907
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C14H25BF2N4O2Rh
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: 1 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: -1253.52734567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6687 13.4951 -1.9188 19.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6868 -107.6901 -157.1438 25.3514 -3.5137 6.7422

JOB |

Energies

Energy Value Units
SCF Done: -1253.52734567 Eh
Zero-point correction 0.402384 Eh
Thermal correction to Energy 0.427579 Eh
Thermal correction to Enthalpy 0.428523 Eh
Thermal correction to Gibbs Free Energy 0.350267 Eh
Sum of electronic and zero-point Energies -1253.124962 Eh
Sum of electronic and thermal Energies -1253.099767 Eh
Sum of electronic and thermal Enthalpies -1253.098823 Eh
Sum of electronic and thermal Free Energies -1253.177079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6687 13.4951 -1.9188 19.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6868 -107.6901 -157.1438 25.3514 -3.5137 6.7422

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