GENERAL INFO

Title: DCM_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C36H40BCuN6
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1947.03432407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -0.0097 1.4160 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4034 -259.1383 -242.6711 -0.1895 -0.1950 -0.0719

JOB |

Energies

Energy Value Units
SCF Done: -1947.03432408 Eh
Zero-point correction 0.689058 Eh
Thermal correction to Energy 0.732515 Eh
Thermal correction to Enthalpy 0.733459 Eh
Thermal correction to Gibbs Free Energy 0.611159 Eh
Sum of electronic and zero-point Energies -1946.345266 Eh
Sum of electronic and thermal Energies -1946.301809 Eh
Sum of electronic and thermal Enthalpies -1946.300865 Eh
Sum of electronic and thermal Free Energies -1946.423165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -0.0097 1.4160 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4034 -259.1383 -242.6711 -0.1895 -0.1950 -0.0719

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