GENERAL INFO

Title: 5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215558
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: -1372.44365062 Eh

Spin

S^2

S**2 before annihilation = 0.7697

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9258 0.0870 0.0368 0.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
6.6687 -185.7599 -183.2725 -12.9750 -33.5181 -1.7915

JOB |

Energies

Energy Value Units
SCF Done: -1372.44365062 Eh
Zero-point correction 0.427819 Eh
Thermal correction to Energy 0.456624 Eh
Thermal correction to Enthalpy 0.457569 Eh
Thermal correction to Gibbs Free Energy 0.367511 Eh
Sum of electronic and zero-point Energies -1372.015831 Eh
Sum of electronic and thermal Energies -1371.987026 Eh
Sum of electronic and thermal Enthalpies -1371.986082 Eh
Sum of electronic and thermal Free Energies -1372.076140 Eh

Spin

S^2

S**2 before annihilation = 0.7697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9258 0.0870 0.0368 0.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
6.6689 -185.7601 -183.2722 -12.9747 -33.5185 -1.7915

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