GENERAL INFO

Title: /cycle/SET I4_nuclei
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493162
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C20H13CuN2
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: 1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1076.68311148 Eh
Zero-point correction 0.274394 Eh
Thermal correction to Energy 0.292005 Eh
Thermal correction to Enthalpy 0.292950 Eh
Thermal correction to Gibbs Free Energy 0.226187 Eh
Sum of electronic and zero-point Energies -1076.408718 Eh
Sum of electronic and thermal Energies -1076.391106 Eh
Sum of electronic and thermal Enthalpies -1076.390162 Eh
Sum of electronic and thermal Free Energies -1076.456924 Eh

Spin

S^2

S**2 before annihilation = 0.7643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4963 -7.1477 -1.3097 18.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
16.8954 -70.9313 -129.5023 -2.7813 15.6317 -4.3745

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