GENERAL INFO

Title: C-4_triplet_(Cu-N2O2)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C19H22BCuF4N8O8
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2398.98253982 Eh
Zero-point correction 0.430237 Eh
Thermal correction to Energy 0.474165 Eh
Thermal correction to Enthalpy 0.475109 Eh
Thermal correction to Gibbs Free Energy 0.349415 Eh
Sum of electronic and zero-point Energies -2398.552303 Eh
Sum of electronic and thermal Energies -2398.508375 Eh
Sum of electronic and thermal Enthalpies -2398.507430 Eh
Sum of electronic and thermal Free Energies -2398.633124 Eh

Spin

S^2

S**2 before annihilation = 2.0179

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2971 -8.0591 7.5941 12.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9442 -230.3671 -249.2611 0.6324 8.7459 17.0764

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