GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215566
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H23ClN2O4Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1831.94098188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
405.4422 -100.8974 -167.6316 450.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
34094.9124 1958.4777 5659.5801 -8504.2810 -14133.1068 3477.4374

JOB |

Energies

Energy Value Units
SCF Done: -1831.94098188 Eh
Zero-point correction 0.420724 Eh
Thermal correction to Energy 0.451103 Eh
Thermal correction to Enthalpy 0.452047 Eh
Thermal correction to Gibbs Free Energy 0.358650 Eh
Sum of electronic and zero-point Energies -1831.520258 Eh
Sum of electronic and thermal Energies -1831.489879 Eh
Sum of electronic and thermal Enthalpies -1831.488934 Eh
Sum of electronic and thermal Free Energies -1831.582332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
405.4422 -100.8974 -167.6316 450.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
34094.9127 1958.4777 5659.5799 -8504.2811 -14133.1067 3477.4373

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