GENERAL INFO

Title: VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C23H30CuN4O
Calculation type: Geometry optimization TS
Method(s): UBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1386.11820996 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6498 -12.2924 0.9889 12.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4735 -92.7059 -161.9483 -1.3393 -12.1915 -15.4041

JOB |

Energies

Energy Value Units
SCF Done: -1386.11820996 Eh
Zero-point correction 0.478748 Eh
Thermal correction to Energy 0.510704 Eh
Thermal correction to Enthalpy 0.511649 Eh
Thermal correction to Gibbs Free Energy 0.414110 Eh
Sum of electronic and zero-point Energies -1385.639462 Eh
Sum of electronic and thermal Energies -1385.607506 Eh
Sum of electronic and thermal Enthalpies -1385.606561 Eh
Sum of electronic and thermal Free Energies -1385.704100 Eh

Spin

S^2

S**2 before annihilation = 2.0144

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6498 -12.2924 0.9888 12.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4736 -92.7060 -161.9483 -1.3393 -12.1914 -15.4040

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