GENERAL INFO

Title: I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446456
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C31H42CuF3N2
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: -3256.92806279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6328 -0.5283 6.6499 9.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5671 -227.7736 -172.9930 1.4146 39.0130 -0.1594

JOB |

Energies

Energy Value Units
SCF Done: -3256.92806279 Eh
Zero-point correction 0.669465 Eh
Thermal correction to Energy 0.709591 Eh
Thermal correction to Enthalpy 0.710535 Eh
Thermal correction to Gibbs Free Energy 0.593170 Eh
Sum of electronic and zero-point Energies -3256.258597 Eh
Sum of electronic and thermal Energies -3256.218472 Eh
Sum of electronic and thermal Enthalpies -3256.217528 Eh
Sum of electronic and thermal Free Energies -3256.334893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6328 -0.5283 6.6499 9.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5671 -227.7736 -172.9931 1.4145 39.0130 -0.1593

Report data Creative Commons License
This HTML file Creative Commons License