GENERAL INFO

Title: TS_II-III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59233
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H18HeNO8
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1901.27557418 Eh

Spin

S^2

S**2 before annihilation = 0.7739

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4903 6.1392 0.1722 14.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0366 -134.2792 -143.1016 33.0553 -10.7483 -7.1498

JOB |

Energies

Energy Value Units
SCF Done: -1901.27557418 Eh
Zero-point correction 0.261761 Eh
Thermal correction to Energy 0.285251 Eh
Thermal correction to Enthalpy 0.286195 Eh
Thermal correction to Gibbs Free Energy 0.207775 Eh
Sum of electronic and zero-point Energies -1901.013813 Eh
Sum of electronic and thermal Energies -1900.990323 Eh
Sum of electronic and thermal Enthalpies -1900.989379 Eh
Sum of electronic and thermal Free Energies -1901.067799 Eh

Spin

S^2

S**2 before annihilation = 0.7739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4903 6.1392 0.1722 14.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0366 -134.2792 -143.1016 33.0553 -10.7483 -7.1498

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