GENERAL INFO

Title: /Catalytic_cycle_4 T4Anti_Si_Up_Trans_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19375
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C38H37N3O3
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: -1858.05564517 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 -4.5711 10.6311 11.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9762 -254.8832 -276.0392 -4.1705 -20.9444 22.8276

JOB |

Energies

Energy Value Units
SCF Done: -1858.05564517 Eh
Zero-point correction 0.671931 Eh
Thermal correction to Energy 0.710068 Eh
Thermal correction to Enthalpy 0.711012 Eh
Thermal correction to Gibbs Free Energy 0.600572 Eh
Sum of electronic and zero-point Energies -1857.383714 Eh
Sum of electronic and thermal Energies -1857.345577 Eh
Sum of electronic and thermal Enthalpies -1857.344633 Eh
Sum of electronic and thermal Free Energies -1857.455073 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 -4.5711 10.6311 11.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9763 -254.8832 -276.0394 -4.1706 -20.9443 22.8276

Report data Creative Commons License
This HTML file Creative Commons License