GENERAL INFO

Title: 5a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215559
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H24N2O4Rh
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: -1372.43007707 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1120 2.0740 2.5628 3.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
36.7227 -275.7566 -370.7040 151.8670 174.5672 -132.5484

JOB |

Energies

Energy Value Units
SCF Done: -1372.43007707 Eh
Zero-point correction 0.424515 Eh
Thermal correction to Energy 0.453420 Eh
Thermal correction to Enthalpy 0.454364 Eh
Thermal correction to Gibbs Free Energy 0.364738 Eh
Sum of electronic and zero-point Energies -1372.005562 Eh
Sum of electronic and thermal Energies -1371.976658 Eh
Sum of electronic and thermal Enthalpies -1371.975713 Eh
Sum of electronic and thermal Free Energies -1372.065339 Eh

Spin

S^2

S**2 before annihilation = 0.7732

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1120 2.0740 2.5628 3.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
36.7217 -275.7573 -370.7033 151.8683 174.5666 -132.5487

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