GENERAL INFO

Title: /cycle/DMF CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493192
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1608.55985673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -3.9397 5.1575 6.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2450 -167.5428 -232.8016 -5.7163 -15.6508 -18.4407

JOB |

Energies

Energy Value Units
SCF Done: -1608.55985673 Eh
Zero-point correction 0.475106 Eh
Thermal correction to Energy 0.508420 Eh
Thermal correction to Enthalpy 0.509364 Eh
Thermal correction to Gibbs Free Energy 0.404720 Eh
Sum of electronic and zero-point Energies -1608.084750 Eh
Sum of electronic and thermal Energies -1608.051437 Eh
Sum of electronic and thermal Enthalpies -1608.050493 Eh
Sum of electronic and thermal Free Energies -1608.155137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -3.9397 5.1575 6.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2447 -167.5428 -232.8017 -5.7163 -15.6507 -18.4407

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