GENERAL INFO

Title: Int-III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59232
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H18HeNO8
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: -1901.30176536 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5498 4.0666 -1.0224 10.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6276 -138.8842 -144.3900 33.0970 -12.3853 1.4090

JOB |

Energies

Energy Value Units
SCF Done: -1901.30176536 Eh
Zero-point correction 0.262082 Eh
Thermal correction to Energy 0.286683 Eh
Thermal correction to Enthalpy 0.287627 Eh
Thermal correction to Gibbs Free Energy 0.206592 Eh
Sum of electronic and zero-point Energies -1901.039684 Eh
Sum of electronic and thermal Energies -1901.015082 Eh
Sum of electronic and thermal Enthalpies -1901.014138 Eh
Sum of electronic and thermal Free Energies -1901.095174 Eh

Spin

S^2

S**2 before annihilation = 0.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5498 4.0666 -1.0224 10.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6276 -138.8841 -144.3900 33.0969 -12.3853 1.4090

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