GENERAL INFO

Title: teoa_cat-rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88289
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H15NO3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -517.730271666 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0159 -0.9008 0.0273 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0077 -49.9727 -50.4588 0.6495 0.1874 0.3200

JOB |

Energies

Energy Value Units
SCF Done: -517.730271666 Eh
Zero-point correction 0.221593 Eh
Thermal correction to Energy 0.234806 Eh
Thermal correction to Enthalpy 0.235750 Eh
Thermal correction to Gibbs Free Energy 0.180748 Eh
Sum of electronic and zero-point Energies -517.508679 Eh
Sum of electronic and thermal Energies -517.495466 Eh
Sum of electronic and thermal Enthalpies -517.494522 Eh
Sum of electronic and thermal Free Energies -517.549524 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0159 -0.9008 0.0273 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0077 -49.9727 -50.4588 0.6495 0.1874 0.3200

Report data Creative Commons License
This HTML file Creative Commons License