GENERAL INFO

Title: /mechanism_and_profile/I7 I7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C39H49CuN3O3
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2101.69731967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2258 1.5428 -2.9051 5.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7455 -178.0645 -241.3865 21.9508 1.6378 -7.3873

JOB |

Energies

Energy Value Units
SCF Done: -2101.69731967 Eh
Zero-point correction 0.814215 Eh
Thermal correction to Energy 0.860484 Eh
Thermal correction to Enthalpy 0.861428 Eh
Thermal correction to Gibbs Free Energy 0.733925 Eh
Sum of electronic and zero-point Energies -2100.883104 Eh
Sum of electronic and thermal Energies -2100.836835 Eh
Sum of electronic and thermal Enthalpies -2100.835891 Eh
Sum of electronic and thermal Free Energies -2100.963395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2258 1.5428 -2.9051 5.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7456 -178.0645 -241.3865 21.9508 1.6378 -7.3873

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