GENERAL INFO

Title: DCM_INTDiazo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN9O
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: -2421.82507113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6183 -0.8257 5.5323 7.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2205 -324.7362 -316.5514 0.7638 20.0867 1.4625

JOB |

Energies

Energy Value Units
SCF Done: -2421.82507113 Eh
Zero-point correction 0.865129 Eh
Thermal correction to Energy 0.920989 Eh
Thermal correction to Enthalpy 0.921933 Eh
Thermal correction to Gibbs Free Energy 0.772934 Eh
Sum of electronic and zero-point Energies -2420.959942 Eh
Sum of electronic and thermal Energies -2420.904083 Eh
Sum of electronic and thermal Enthalpies -2420.903138 Eh
Sum of electronic and thermal Free Energies -2421.052137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6183 -0.8257 5.5323 7.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2205 -324.7362 -316.5514 0.7638 20.0867 1.4625

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