GENERAL INFO

Title: rh_complex_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67033
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1213.74556578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3341 12.5554 -2.8731 17.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2091 -120.1152 -159.4824 24.7402 -3.8929 6.8005

JOB |

Energies

Energy Value Units
SCF Done: -1213.74556578 Eh
Zero-point correction 0.361322 Eh
Thermal correction to Energy 0.385458 Eh
Thermal correction to Enthalpy 0.386402 Eh
Thermal correction to Gibbs Free Energy 0.308357 Eh
Sum of electronic and zero-point Energies -1213.384244 Eh
Sum of electronic and thermal Energies -1213.360108 Eh
Sum of electronic and thermal Enthalpies -1213.359163 Eh
Sum of electronic and thermal Free Energies -1213.437209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3341 12.5554 -2.8731 17.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2091 -120.1152 -159.4824 24.7402 -3.8929 6.8005

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