GENERAL INFO

Title: teoa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1684
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C6H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -518.095253338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8159 -0.2251 -0.2569 3.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6345 -58.8093 -58.9808 0.5098 -0.2681 0.0560

JOB |

Energies

Energy Value Units
SCF Done: -518.095253338 Eh
Zero-point correction 0.220781 Eh
Thermal correction to Energy 0.233796 Eh
Thermal correction to Enthalpy 0.234740 Eh
Thermal correction to Gibbs Free Energy 0.180491 Eh
Sum of electronic and zero-point Energies -517.874472 Eh
Sum of electronic and thermal Energies -517.861458 Eh
Sum of electronic and thermal Enthalpies -517.860514 Eh
Sum of electronic and thermal Free Energies -517.914762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8159 -0.2251 -0.2569 3.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6345 -58.8093 -58.9808 0.5098 -0.2681 0.0560

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