GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215563
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H23N2O4Rh
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: 0 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: -1371.83549715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8625 -0.0138 0.3294 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-644.2881 -168.1171 -198.8270 62.8304 132.4612 -14.1369

JOB |

Energies

Energy Value Units
SCF Done: -1371.83549715 Eh
Zero-point correction 0.416580 Eh
Thermal correction to Energy 0.445139 Eh
Thermal correction to Enthalpy 0.446083 Eh
Thermal correction to Gibbs Free Energy 0.357151 Eh
Sum of electronic and zero-point Energies -1371.418917 Eh
Sum of electronic and thermal Energies -1371.390358 Eh
Sum of electronic and thermal Enthalpies -1371.389414 Eh
Sum of electronic and thermal Free Energies -1371.478346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8625 -0.0138 0.3294 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-644.2896 -168.1171 -198.8271 62.8305 132.4616 -14.1369

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