GENERAL INFO

Title: /mechanism_and_profile/I4 I4-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H29CuN2O5
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1918.70616593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7336 16.5228 0.4990 24.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9222 -235.1438 -178.8369 55.1477 0.0923 -31.4104

JOB |

Energies

Energy Value Units
SCF Done: -1918.70616593 Eh
Zero-point correction 0.547682 Eh
Thermal correction to Energy 0.584105 Eh
Thermal correction to Enthalpy 0.585049 Eh
Thermal correction to Gibbs Free Energy 0.475084 Eh
Sum of electronic and zero-point Energies -1918.158484 Eh
Sum of electronic and thermal Energies -1918.122061 Eh
Sum of electronic and thermal Enthalpies -1918.121117 Eh
Sum of electronic and thermal Free Energies -1918.231082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7336 16.5228 0.4990 24.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9222 -235.1439 -178.8370 55.1477 0.0923 -31.4104

Report data Creative Commons License
This HTML file Creative Commons License