GENERAL INFO

Title: TS_IX-X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59222
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 2

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: -2170.48252193 Eh
Zero-point correction 0.348937 Eh
Thermal correction to Energy 0.378542 Eh
Thermal correction to Enthalpy 0.379486 Eh
Thermal correction to Gibbs Free Energy 0.285574 Eh
Sum of electronic and zero-point Energies -2170.133585 Eh
Sum of electronic and thermal Energies -2170.103980 Eh
Sum of electronic and thermal Enthalpies -2170.103036 Eh
Sum of electronic and thermal Free Energies -2170.196948 Eh

Spin

S^2

S**2 before annihilation = 0.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7562 6.2511 1.7767 9.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3176 -185.5227 -158.6331 39.0116 18.9368 3.5424

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