GENERAL INFO

Title: /mechanism_and_profile/I0 I0-AR-3-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H30CuN2O5
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: -1919.21681119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6108 44.9243 13.0619 47.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5811 221.9907 -204.2360 82.2962 20.6641 112.7220

JOB |

Energies

Energy Value Units
SCF Done: -1919.21681119 Eh
Zero-point correction 0.562723 Eh
Thermal correction to Energy 0.598051 Eh
Thermal correction to Enthalpy 0.598995 Eh
Thermal correction to Gibbs Free Energy 0.493940 Eh
Sum of electronic and zero-point Energies -1918.654088 Eh
Sum of electronic and thermal Energies -1918.618760 Eh
Sum of electronic and thermal Enthalpies -1918.617816 Eh
Sum of electronic and thermal Free Energies -1918.722872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6108 44.9243 13.0618 47.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5810 221.9906 -204.2361 82.2963 20.6641 112.7219

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