GENERAL INFO

Title: /CH3_borane/CO_2CHF2 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446625
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H47CuF4N2O
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: -3549.47904252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5563 4.3118 -2.1933 11.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2756 -255.1384 -268.7161 2.9538 37.4922 16.9892

JOB |

Energies

Energy Value Units
SCF Done: -3549.47904252 Eh
Zero-point correction 0.753429 Eh
Thermal correction to Energy 0.799188 Eh
Thermal correction to Enthalpy 0.800132 Eh
Thermal correction to Gibbs Free Energy 0.673192 Eh
Sum of electronic and zero-point Energies -3548.725614 Eh
Sum of electronic and thermal Energies -3548.679854 Eh
Sum of electronic and thermal Enthalpies -3548.678910 Eh
Sum of electronic and thermal Free Energies -3548.805851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5563 4.3117 -2.1933 11.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2756 -255.1384 -268.7161 2.9538 37.4923 16.9892

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