GENERAL INFO

Title: /Catalytic_cycle_2 T4Anti_Re_Up_Cis_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19457
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H35N3O3
Calculation type: Single point Structure
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1818.80801583 Eh
Zero-point correction 0.644487 Eh
Thermal correction to Energy 0.680967 Eh
Thermal correction to Enthalpy 0.681911 Eh
Thermal correction to Gibbs Free Energy 0.575057 Eh
Sum of electronic and zero-point Energies -1818.163528 Eh
Sum of electronic and thermal Energies -1818.127049 Eh
Sum of electronic and thermal Enthalpies -1818.126105 Eh
Sum of electronic and thermal Free Energies -1818.232958 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5309 2.8394 3.5075 5.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3565 -245.9747 -244.5560 -8.4193 -23.8784 6.6375

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