GENERAL INFO

Title: /CH3_borane/CO_2CH3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446603
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H51CuN2O
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3152.34795520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7065 4.3309 0.4876 8.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4185 -235.2146 -234.6347 4.1280 28.6126 14.0647

JOB |

Energies

Energy Value Units
SCF Done: -3152.34795520 Eh
Zero-point correction 0.782656 Eh
Thermal correction to Energy 0.825535 Eh
Thermal correction to Enthalpy 0.826479 Eh
Thermal correction to Gibbs Free Energy 0.706390 Eh
Sum of electronic and zero-point Energies -3151.565300 Eh
Sum of electronic and thermal Energies -3151.522420 Eh
Sum of electronic and thermal Enthalpies -3151.521476 Eh
Sum of electronic and thermal Free Energies -3151.641565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7065 4.3309 0.4877 8.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4185 -235.2146 -234.6347 4.1280 28.6126 14.0648

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