GENERAL INFO

Title: Int-XI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59220
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H16HeNO7
Calculation type: Geometry optimization Minimum
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: -1365.27624988 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3230 -13.9613 0.1981 13.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0940 -108.7529 -123.5153 -23.2434 1.0422 2.9781

JOB |

Energies

Energy Value Units
SCF Done: -1365.27624988 Eh
Zero-point correction 0.246908 Eh
Thermal correction to Energy 0.268034 Eh
Thermal correction to Enthalpy 0.268979 Eh
Thermal correction to Gibbs Free Energy 0.195190 Eh
Sum of electronic and zero-point Energies -1365.029342 Eh
Sum of electronic and thermal Energies -1365.008216 Eh
Sum of electronic and thermal Enthalpies -1365.007271 Eh
Sum of electronic and thermal Free Energies -1365.081060 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3230 -13.9613 0.1981 13.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0940 -108.7529 -123.5153 -23.2434 1.0422 2.9781

Report data Creative Commons License
This HTML file Creative Commons License