GENERAL INFO

Title: /mechanism_and_profile/INu INu-1-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C27H27CuN2O4S
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: -2049.98657257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -9.9686 1.7077 10.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3331 -340.8447 -158.6097 3.2628 5.3403 -51.6037

JOB |

Energies

Energy Value Units
SCF Done: -2049.98657257 Eh
Zero-point correction 0.495323 Eh
Thermal correction to Energy 0.527042 Eh
Thermal correction to Enthalpy 0.527986 Eh
Thermal correction to Gibbs Free Energy 0.431051 Eh
Sum of electronic and zero-point Energies -2049.491250 Eh
Sum of electronic and thermal Energies -2049.459531 Eh
Sum of electronic and thermal Enthalpies -2049.458587 Eh
Sum of electronic and thermal Free Energies -2049.555521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -9.9686 1.7077 10.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3331 -340.8447 -158.6093 3.2629 5.3404 -51.6035

Report data Creative Commons License
This HTML file Creative Commons License