GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446342
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H44CuF6N3O
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: -3840.33582720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9269 5.2253 3.2402 12.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6664 -275.3291 -301.4374 5.2691 50.8210 -1.6472

JOB |

Energies

Energy Value Units
SCF Done: -3840.33582720 Eh
Zero-point correction 0.735552 Eh
Thermal correction to Energy 0.784293 Eh
Thermal correction to Enthalpy 0.785237 Eh
Thermal correction to Gibbs Free Energy 0.650955 Eh
Sum of electronic and zero-point Energies -3839.600276 Eh
Sum of electronic and thermal Energies -3839.551534 Eh
Sum of electronic and thermal Enthalpies -3839.550590 Eh
Sum of electronic and thermal Free Energies -3839.684872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9269 5.2253 3.2402 12.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6664 -275.3291 -301.4374 5.2691 50.8210 -1.6472

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