GENERAL INFO

Title: VIII_triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C23H30CuN4O
Calculation type: Geometry optimization Minimum
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: -1386.11791525 Eh

Spin

S^2

S**2 before annihilation = 2.0132

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5145 2.3933 -1.7720 5.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0989 -155.8750 -148.0593 -14.6626 -9.6113 13.4230

JOB |

Energies

Energy Value Units
SCF Done: -1386.11791525 Eh
Zero-point correction 0.480076 Eh
Thermal correction to Energy 0.511405 Eh
Thermal correction to Enthalpy 0.512349 Eh
Thermal correction to Gibbs Free Energy 0.417657 Eh
Sum of electronic and zero-point Energies -1385.637839 Eh
Sum of electronic and thermal Energies -1385.606510 Eh
Sum of electronic and thermal Enthalpies -1385.605566 Eh
Sum of electronic and thermal Free Energies -1385.700258 Eh

Spin

S^2

S**2 before annihilation = 2.0132

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5145 2.3933 -1.7720 5.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0989 -155.8750 -148.0593 -14.6626 -9.6113 13.4231

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