GENERAL INFO

Title: Int-IV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59231
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 4

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: -1824.81495574 Eh

Spin

S^2

S**2 before annihilation = 3.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5299 0.5115 2.9559 5.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7708 -135.3470 -132.3673 30.0798 1.9012 4.9455

JOB |

Energies

Energy Value Units
SCF Done: -1824.81495574 Eh
Zero-point correction 0.234455 Eh
Thermal correction to Energy 0.257947 Eh
Thermal correction to Enthalpy 0.258891 Eh
Thermal correction to Gibbs Free Energy 0.179066 Eh
Sum of electronic and zero-point Energies -1824.580501 Eh
Sum of electronic and thermal Energies -1824.557008 Eh
Sum of electronic and thermal Enthalpies -1824.556064 Eh
Sum of electronic and thermal Free Energies -1824.635890 Eh

Spin

S^2

S**2 before annihilation = 3.7737

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5299 0.5115 2.9559 5.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7707 -135.3470 -132.3673 30.0798 1.9012 4.9455

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