GENERAL INFO

Title: Int-X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59221
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: -2170.50209912 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3967 -5.0799 7.5537 11.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2924 -186.6024 -164.4431 23.9202 -27.3510 2.8443

JOB |

Energies

Energy Value Units
SCF Done: -2170.50209912 Eh
Zero-point correction 0.351011 Eh
Thermal correction to Energy 0.380287 Eh
Thermal correction to Enthalpy 0.381231 Eh
Thermal correction to Gibbs Free Energy 0.288724 Eh
Sum of electronic and zero-point Energies -2170.151089 Eh
Sum of electronic and thermal Energies -2170.121812 Eh
Sum of electronic and thermal Enthalpies -2170.120868 Eh
Sum of electronic and thermal Free Energies -2170.213375 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3967 -5.0799 7.5537 11.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2924 -186.6024 -164.4431 23.9202 -27.3510 2.8443

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