GENERAL INFO

Title: /cycle/SET I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493160
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C20H13CuN2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1076.68903903 Eh

Spin

S^2

S**2 before annihilation = 0.7674

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0164 -7.9151 -1.1308 17.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7229 -63.4178 -129.6333 -1.3701 13.6586 -5.4316

JOB |

Energies

Energy Value Units
SCF Done: -1076.68903903 Eh
Zero-point correction 0.275341 Eh
Thermal correction to Energy 0.293446 Eh
Thermal correction to Enthalpy 0.294390 Eh
Thermal correction to Gibbs Free Energy 0.226284 Eh
Sum of electronic and zero-point Energies -1076.413698 Eh
Sum of electronic and thermal Energies -1076.395593 Eh
Sum of electronic and thermal Enthalpies -1076.394649 Eh
Sum of electronic and thermal Free Energies -1076.462755 Eh

Spin

S^2

S**2 before annihilation = 0.7674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0164 -7.9151 -1.1308 17.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7228 -63.4178 -129.6333 -1.3701 13.6586 -5.4316

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