GENERAL INFO

Title: Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59235
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: -1901.31652287 Eh

Spin

S^2

S**2 before annihilation = 0.7649

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0151 -13.1463 2.2625 14.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9733 -136.1913 -142.3364 39.0198 0.0267 2.7741

JOB |

Energies

Energy Value Units
SCF Done: -1901.31652287 Eh
Zero-point correction 0.264417 Eh
Thermal correction to Energy 0.287964 Eh
Thermal correction to Enthalpy 0.288908 Eh
Thermal correction to Gibbs Free Energy 0.211103 Eh
Sum of electronic and zero-point Energies -1901.052106 Eh
Sum of electronic and thermal Energies -1901.028559 Eh
Sum of electronic and thermal Enthalpies -1901.027615 Eh
Sum of electronic and thermal Free Energies -1901.105420 Eh

Spin

S^2

S**2 before annihilation = 0.7649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0151 -13.1463 2.2625 14.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9733 -136.1913 -142.3364 39.0198 0.0267 2.7741

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