GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215565
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H23ClN2O4Rh
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -1832.06883329 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 6.9844 9.3633 11.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
89.6839 -504.4194 -888.4274 571.4381 752.9747 -475.1663

JOB |

Energies

Energy Value Units
SCF Done: -1832.06883329 Eh
Zero-point correction 0.418512 Eh
Thermal correction to Energy 0.448897 Eh
Thermal correction to Enthalpy 0.449841 Eh
Thermal correction to Gibbs Free Energy 0.355749 Eh
Sum of electronic and zero-point Energies -1831.650322 Eh
Sum of electronic and thermal Energies -1831.619936 Eh
Sum of electronic and thermal Enthalpies -1831.618992 Eh
Sum of electronic and thermal Free Energies -1831.713085 Eh

Spin

S^2

S**2 before annihilation = 0.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 6.9844 9.3633 11.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
89.6841 -504.4193 -888.4275 571.4379 752.9748 -475.1663

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