GENERAL INFO

Title: C-2_triplet_(Cu-N2O2)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23743
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: -2398.99482383 Eh
Zero-point correction 0.432206 Eh
Thermal correction to Energy 0.475526 Eh
Thermal correction to Enthalpy 0.476470 Eh
Thermal correction to Gibbs Free Energy 0.353466 Eh
Sum of electronic and zero-point Energies -2398.562617 Eh
Sum of electronic and thermal Energies -2398.519298 Eh
Sum of electronic and thermal Enthalpies -2398.518353 Eh
Sum of electronic and thermal Free Energies -2398.641358 Eh

Spin

S^2

S**2 before annihilation = 2.0182

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3222 1.2482 -5.5095 10.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2205 -225.2245 -250.6311 0.3525 3.6980 5.3088

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