GENERAL INFO

Title: C_open_singlet_(Cu-N2O2)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C19H22BCuF4N8O8
Calculation type: Single point TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2398.99877796 Eh
Zero-point correction 0.431370 Eh
Thermal correction to Energy 0.474695 Eh
Thermal correction to Enthalpy 0.475639 Eh
Thermal correction to Gibbs Free Energy 0.353649 Eh
Sum of electronic and zero-point Energies -2398.567408 Eh
Sum of electronic and thermal Energies -2398.524083 Eh
Sum of electronic and thermal Enthalpies -2398.523139 Eh
Sum of electronic and thermal Free Energies -2398.645129 Eh

Spin

S^2

S**2 before annihilation = 0.9208

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5941 -0.0055 -4.9456 10.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0276 -223.7089 -248.1321 0.0163 -4.3117 -0.0148

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