GENERAL INFO

Title: /cycle/DMF I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493189
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C20H13CuN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1076.88227896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6098 -7.6188 1.8131 14.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2176 -88.7195 -137.6408 17.3637 -8.4620 -1.8547

JOB |

Energies

Energy Value Units
SCF Done: -1076.88227896 Eh
Zero-point correction 0.273453 Eh
Thermal correction to Energy 0.292227 Eh
Thermal correction to Enthalpy 0.293171 Eh
Thermal correction to Gibbs Free Energy 0.222461 Eh
Sum of electronic and zero-point Energies -1076.608826 Eh
Sum of electronic and thermal Energies -1076.590052 Eh
Sum of electronic and thermal Enthalpies -1076.589108 Eh
Sum of electronic and thermal Free Energies -1076.659818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6098 -7.6188 1.8131 14.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2176 -88.7196 -137.6408 17.3637 -8.4620 -1.8547

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