GENERAL INFO

Title: Int-IX
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59223
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: -2170.48497205 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1206 -6.6774 2.0112 12.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7731 -185.7944 -161.9063 25.5490 -30.4900 9.9721

JOB |

Energies

Energy Value Units
SCF Done: -2170.48497205 Eh
Zero-point correction 0.349387 Eh
Thermal correction to Energy 0.379511 Eh
Thermal correction to Enthalpy 0.380455 Eh
Thermal correction to Gibbs Free Energy 0.286574 Eh
Sum of electronic and zero-point Energies -2170.135585 Eh
Sum of electronic and thermal Energies -2170.105461 Eh
Sum of electronic and thermal Enthalpies -2170.104517 Eh
Sum of electronic and thermal Free Energies -2170.198398 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1206 -6.6774 2.0112 12.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7731 -185.7944 -161.9063 25.5490 -30.4900 9.9721

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