GENERAL INFO

Title: Int-II
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59234
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: -1901.31372299 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 8.1791 -0.2629 8.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2096 -153.0743 -136.9480 27.9892 -11.0609 -2.0233

JOB |

Energies

Energy Value Units
SCF Done: -1901.31372299 Eh
Zero-point correction 0.265161 Eh
Thermal correction to Energy 0.289054 Eh
Thermal correction to Enthalpy 0.289999 Eh
Thermal correction to Gibbs Free Energy 0.210697 Eh
Sum of electronic and zero-point Energies -1901.048562 Eh
Sum of electronic and thermal Energies -1901.024669 Eh
Sum of electronic and thermal Enthalpies -1901.023724 Eh
Sum of electronic and thermal Free Energies -1901.103026 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 8.1791 -0.2629 8.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2096 -153.0743 -136.9480 27.9892 -11.0609 -2.0233

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