GENERAL INFO

Title: TS_XI-XII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59219
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H16HeNO7
Calculation type: Geometry optimization Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1365.26130788 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0012 -15.1286 -3.6031 16.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8230 -119.3111 -123.1432 -21.2726 -18.7150 -4.6841

JOB |

Energies

Energy Value Units
SCF Done: -1365.26130788 Eh
Zero-point correction 0.245260 Eh
Thermal correction to Energy 0.266938 Eh
Thermal correction to Enthalpy 0.267882 Eh
Thermal correction to Gibbs Free Energy 0.194066 Eh
Sum of electronic and zero-point Energies -1365.016048 Eh
Sum of electronic and thermal Energies -1364.994370 Eh
Sum of electronic and thermal Enthalpies -1364.993426 Eh
Sum of electronic and thermal Free Energies -1365.067242 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0012 -15.1286 -3.6031 16.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8230 -119.3111 -123.1432 -21.2726 -18.7150 -4.6841

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