GENERAL INFO

Title: Int-V
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59230
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: -2170.44740373 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7716 7.0089 1.1862 7.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2155 -179.4231 -189.5100 -15.0277 -33.0187 -1.7407

JOB |

Energies

Energy Value Units
SCF Done: -2170.44740373 Eh
Zero-point correction 0.346370 Eh
Thermal correction to Energy 0.377648 Eh
Thermal correction to Enthalpy 0.378592 Eh
Thermal correction to Gibbs Free Energy 0.276770 Eh
Sum of electronic and zero-point Energies -2170.101033 Eh
Sum of electronic and thermal Energies -2170.069756 Eh
Sum of electronic and thermal Enthalpies -2170.068812 Eh
Sum of electronic and thermal Free Energies -2170.170633 Eh

Spin

S^2

S**2 before annihilation = 3.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7716 7.0089 1.1862 7.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2156 -179.4231 -189.5100 -15.0277 -33.0187 -1.7407

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