GENERAL INFO

Title: Int-VI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59229
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H22HeNO8
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: -2170.44393427 Eh

Spin

S^2

S**2 before annihilation = 3.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 -0.3993 1.8769 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0343 -165.6498 -177.7820 -31.5958 -36.1738 0.9851

JOB |

Energies

Energy Value Units
SCF Done: -2170.44393427 Eh
Zero-point correction 0.345741 Eh
Thermal correction to Energy 0.377878 Eh
Thermal correction to Enthalpy 0.378823 Eh
Thermal correction to Gibbs Free Energy 0.276156 Eh
Sum of electronic and zero-point Energies -2170.098194 Eh
Sum of electronic and thermal Energies -2170.066056 Eh
Sum of electronic and thermal Enthalpies -2170.065112 Eh
Sum of electronic and thermal Free Energies -2170.167778 Eh

Spin

S^2

S**2 before annihilation = 3.7681

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 -0.3993 1.8769 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0343 -165.6498 -177.7820 -31.5958 -36.1738 0.9851

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