GENERAL INFO

Title: Int-VIII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59224
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 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: -2170.46416084 Eh

Spin

S^2

S**2 before annihilation = 1.2607

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8954 2.5842 -4.2077 6.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7383 -169.0325 -180.7564 -23.7570 -26.0872 -9.9045

JOB |

Energies

Energy Value Units
SCF Done: -2170.46416084 Eh
Zero-point correction 0.347527 Eh
Thermal correction to Energy 0.378851 Eh
Thermal correction to Enthalpy 0.379795 Eh
Thermal correction to Gibbs Free Energy 0.281081 Eh
Sum of electronic and zero-point Energies -2170.116634 Eh
Sum of electronic and thermal Energies -2170.085310 Eh
Sum of electronic and thermal Enthalpies -2170.084365 Eh
Sum of electronic and thermal Free Energies -2170.183080 Eh

Spin

S^2

S**2 before annihilation = 1.2607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8954 2.5842 -4.2077 6.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7383 -169.0326 -180.7564 -23.7570 -26.0872 -9.9045

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