GENERAL INFO

Title: /mechanism_and_profile/I11 I11r-1-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C37H35CuN2O5S
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: -2511.02067153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 15.7064 -3.6705 16.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0087 -5.2631 -267.4065 78.5353 0.9603 29.9998

JOB |

Energies

Energy Value Units
SCF Done: -2511.02067153 Eh
Zero-point correction 0.648179 Eh
Thermal correction to Energy 0.690389 Eh
Thermal correction to Enthalpy 0.691333 Eh
Thermal correction to Gibbs Free Energy 0.570950 Eh
Sum of electronic and zero-point Energies -2510.372492 Eh
Sum of electronic and thermal Energies -2510.330282 Eh
Sum of electronic and thermal Enthalpies -2510.329338 Eh
Sum of electronic and thermal Free Energies -2510.449722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 15.7064 -3.6705 16.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0087 -5.2630 -267.4066 78.5354 0.9602 29.9997

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