GENERAL INFO

Title: GEOM09_Product
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5290
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C17H18F3N3O
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -1196.84447154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7433 0.2621 2.3576 3.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8739 -116.4867 -139.2045 0.5140 -2.3907 -0.9732

JOB |

Energies

Energy Value Units
SCF Done: -1196.84447154 Eh
Zero-point correction 0.324275 Eh
Thermal correction to Energy 0.344977 Eh
Thermal correction to Enthalpy 0.345921 Eh
Thermal correction to Gibbs Free Energy 0.273854 Eh
Sum of electronic and zero-point Energies -1196.520196 Eh
Sum of electronic and thermal Energies -1196.499494 Eh
Sum of electronic and thermal Enthalpies -1196.498550 Eh
Sum of electronic and thermal Free Energies -1196.570618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7433 0.2621 2.3576 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8739 -116.4866 -139.2045 0.5140 -2.3908 -0.9732

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