GENERAL INFO

Title: DCM_INTDCO1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN7O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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: -2312.28247342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 7.4930 0.8703 7.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5173 -293.7229 -310.2532 -11.2651 1.9309 14.7282

JOB |

Energies

Energy Value Units
SCF Done: -2312.28247342 Eh
Zero-point correction 0.854627 Eh
Thermal correction to Energy 0.908500 Eh
Thermal correction to Enthalpy 0.909444 Eh
Thermal correction to Gibbs Free Energy 0.766364 Eh
Sum of electronic and zero-point Energies -2311.427846 Eh
Sum of electronic and thermal Energies -2311.373973 Eh
Sum of electronic and thermal Enthalpies -2311.373029 Eh
Sum of electronic and thermal Free Energies -2311.516109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 7.4930 0.8703 7.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5173 -293.7230 -310.2532 -11.2651 1.9309 14.7282

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