GENERAL INFO

Title: /DMF_solvent Bc-Ligand_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C26H20N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1112.00363093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2082 2.6785 -1.8801 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1931 -81.4036 -124.0633 -45.0462 -13.7579 -26.5216

JOB |

Energies

Energy Value Units
SCF Done: -1112.00363093 Eh
Zero-point correction 0.392825 Eh
Thermal correction to Energy 0.414695 Eh
Thermal correction to Enthalpy 0.415639 Eh
Thermal correction to Gibbs Free Energy 0.341287 Eh
Sum of electronic and zero-point Energies -1111.610806 Eh
Sum of electronic and thermal Energies -1111.588936 Eh
Sum of electronic and thermal Enthalpies -1111.587992 Eh
Sum of electronic and thermal Free Energies -1111.662344 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2082 2.6785 -1.8801 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1932 -81.4036 -124.0633 -45.0462 -13.7579 -26.5216

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