GENERAL INFO

Title: /mechanism_and_profile/I13 I13s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C45H55CuN3O5S
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: -2882.58177525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 -2.8071 -4.0031 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6046 -277.4030 -293.7988 -32.5644 14.9444 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -2882.58177525 Eh
Zero-point correction 0.926362 Eh
Thermal correction to Energy 0.981903 Eh
Thermal correction to Enthalpy 0.982848 Eh
Thermal correction to Gibbs Free Energy 0.833744 Eh
Sum of electronic and zero-point Energies -2881.655413 Eh
Sum of electronic and thermal Energies -2881.599872 Eh
Sum of electronic and thermal Enthalpies -2881.598928 Eh
Sum of electronic and thermal Free Energies -2881.748032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 -2.8072 -4.0030 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6046 -277.4031 -293.7988 -32.5644 14.9445 -0.0123

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