GENERAL INFO

Title: TS_VI-VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59228
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H22HeNO8
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2170.43859638 Eh
Zero-point correction 0.344973 Eh
Thermal correction to Energy 0.376900 Eh
Thermal correction to Enthalpy 0.377844 Eh
Thermal correction to Gibbs Free Energy 0.276652 Eh
Sum of electronic and zero-point Energies -2170.093623 Eh
Sum of electronic and thermal Energies -2170.061697 Eh
Sum of electronic and thermal Enthalpies -2170.060753 Eh
Sum of electronic and thermal Free Energies -2170.161944 Eh

Spin

S^2

S**2 before annihilation = 3.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 -0.2915 0.2836 0.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4361 -166.1007 -165.4417 -36.9491 -30.3566 -6.2661

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