GENERAL INFO

Title: DCM_INTCC2_BS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C83H102B2Cu2N14O
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: -4508.10094826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2846 -5.5545 -1.8083 6.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-585.2540 -588.7705 -620.3899 -5.6075 39.0017 14.4132

JOB |

Energies

Energy Value Units
SCF Done: -4508.10094826 Eh
Zero-point correction 1.725729 Eh
Thermal correction to Energy 1.829934 Eh
Thermal correction to Enthalpy 1.830878 Eh
Thermal correction to Gibbs Free Energy 1.583567 Eh
Sum of electronic and zero-point Energies -4506.375219 Eh
Sum of electronic and thermal Energies -4506.271014 Eh
Sum of electronic and thermal Enthalpies -4506.270070 Eh
Sum of electronic and thermal Free Energies -4506.517382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2846 -5.5545 -1.8083 6.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-585.2540 -588.7705 -620.3899 -5.6075 39.0017 14.4132

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