GENERAL INFO

Title: /Catalytic_cycle_3 T4Anti_Re_Down_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19411
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C43H38BrN3O3
Calculation type: Geometry optimization TS
Method(s): RM062X - 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
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -4622.90409880 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 1.5178 4.7270 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4218 -306.5086 -296.0415 -17.4574 -15.6502 15.7450

JOB |

Energies

Energy Value Units
SCF Done: -4622.90409880 Eh
Zero-point correction 0.716308 Eh
Thermal correction to Energy 0.758415 Eh
Thermal correction to Enthalpy 0.759359 Eh
Thermal correction to Gibbs Free Energy 0.641806 Eh
Sum of electronic and zero-point Energies -4622.187791 Eh
Sum of electronic and thermal Energies -4622.145684 Eh
Sum of electronic and thermal Enthalpies -4622.144740 Eh
Sum of electronic and thermal Free Energies -4622.262293 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 1.5178 4.7270 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4217 -306.5085 -296.0415 -17.4573 -15.6503 15.7449

Report data Creative Commons License
This HTML file Creative Commons License