GENERAL INFO

Title: /cycle/DMF LSN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493190
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: -1608.58223070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9732 -13.8570 -1.3722 19.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.7473 -235.2620 -188.4576 78.2111 51.8964 -45.8622

JOB |

Energies

Energy Value Units
SCF Done: -1608.58223070 Eh
Zero-point correction 0.475774 Eh
Thermal correction to Energy 0.508998 Eh
Thermal correction to Enthalpy 0.509942 Eh
Thermal correction to Gibbs Free Energy 0.407172 Eh
Sum of electronic and zero-point Energies -1608.106457 Eh
Sum of electronic and thermal Energies -1608.073233 Eh
Sum of electronic and thermal Enthalpies -1608.072288 Eh
Sum of electronic and thermal Free Energies -1608.175059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9732 -13.8570 -1.3722 19.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.7471 -235.2618 -188.4577 78.2108 51.8963 -45.8622

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