GENERAL INFO

Title: /Catalytic_cycle_3 I3_Si_Up_Trans_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19406
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C30H28BrN3O2
Calculation type: Geometry optimization Minimum
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: -4046.94944034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3956 -5.5720 0.3243 6.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7575 -216.7487 -224.1628 -6.6791 -14.9169 1.5221

JOB |

Energies

Energy Value Units
SCF Done: -4046.94944034 Eh
Zero-point correction 0.521476 Eh
Thermal correction to Energy 0.552743 Eh
Thermal correction to Enthalpy 0.553687 Eh
Thermal correction to Gibbs Free Energy 0.455546 Eh
Sum of electronic and zero-point Energies -4046.427964 Eh
Sum of electronic and thermal Energies -4046.396697 Eh
Sum of electronic and thermal Enthalpies -4046.395753 Eh
Sum of electronic and thermal Free Energies -4046.493895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3956 -5.5720 0.3243 6.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7575 -216.7487 -224.1628 -6.6791 -14.9169 1.5221

Report data Creative Commons License
This HTML file Creative Commons License