GENERAL INFO

Title: /Catalytic_cycle_4 I3_Si_Up_Trans_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19376
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C25H27N3O2
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: -1282.12183137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1728 -5.8434 0.0935 6.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1213 -179.6238 -170.0787 -4.0425 -3.8180 -0.4202

JOB |

Energies

Energy Value Units
SCF Done: -1282.12183137 Eh
Zero-point correction 0.477913 Eh
Thermal correction to Energy 0.504639 Eh
Thermal correction to Enthalpy 0.505583 Eh
Thermal correction to Gibbs Free Energy 0.420798 Eh
Sum of electronic and zero-point Energies -1281.643918 Eh
Sum of electronic and thermal Energies -1281.617192 Eh
Sum of electronic and thermal Enthalpies -1281.616248 Eh
Sum of electronic and thermal Free Energies -1281.701034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1728 -5.8434 0.0935 6.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1213 -179.6238 -170.0787 -4.0425 -3.8180 -0.4202

Report data Creative Commons License
This HTML file Creative Commons License