GENERAL INFO

Title: /mechanism_and_profile/I13 I13r
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53448
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: -2882.57886024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 0.2494 2.4865 2.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1803 -241.6971 -300.7669 -31.8145 -3.5264 -3.4423

JOB |

Energies

Energy Value Units
SCF Done: -2882.57886024 Eh
Zero-point correction 0.926624 Eh
Thermal correction to Energy 0.981758 Eh
Thermal correction to Enthalpy 0.982702 Eh
Thermal correction to Gibbs Free Energy 0.836447 Eh
Sum of electronic and zero-point Energies -2881.652236 Eh
Sum of electronic and thermal Energies -2881.597102 Eh
Sum of electronic and thermal Enthalpies -2881.596158 Eh
Sum of electronic and thermal Free Energies -2881.742414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 0.2493 2.4865 2.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1803 -241.6970 -300.7669 -31.8145 -3.5264 -3.4423

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