GENERAL INFO

Title: 4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215562
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H24N2O4Rh
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: -1372.30616152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
405.0105 -105.9301 -174.4165 453.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
34022.9853 2192.1138 6176.3526 -8932.4853 -14707.1836 3821.8200

JOB |

Energies

Energy Value Units
SCF Done: -1372.30616151 Eh
Zero-point correction 0.426738 Eh
Thermal correction to Energy 0.455543 Eh
Thermal correction to Enthalpy 0.456488 Eh
Thermal correction to Gibbs Free Energy 0.367137 Eh
Sum of electronic and zero-point Energies -1371.879423 Eh
Sum of electronic and thermal Energies -1371.850618 Eh
Sum of electronic and thermal Enthalpies -1371.849674 Eh
Sum of electronic and thermal Free Energies -1371.939025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
405.0105 -105.9301 -174.4165 453.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
34022.9848 2192.1139 6176.3525 -8932.4853 -14707.1835 3821.8200

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