GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446362
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H48CuF2N3O
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3443.18002821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6342 7.1068 3.5406 11.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8091 -263.4650 -285.6314 4.6933 40.7157 2.3686

JOB |

Energies

Energy Value Units
SCF Done: -3443.18002821 Eh
Zero-point correction 0.768267 Eh
Thermal correction to Energy 0.814293 Eh
Thermal correction to Enthalpy 0.815238 Eh
Thermal correction to Gibbs Free Energy 0.685654 Eh
Sum of electronic and zero-point Energies -3442.411761 Eh
Sum of electronic and thermal Energies -3442.365735 Eh
Sum of electronic and thermal Enthalpies -3442.364791 Eh
Sum of electronic and thermal Free Energies -3442.494374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6342 7.1068 3.5406 11.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8091 -263.4650 -285.6313 4.6933 40.7157 2.3686

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