GENERAL INFO

Title: teoa_enol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88288
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -516.706795481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4996 -2.1145 0.4140 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6189 -57.8151 -51.6009 -6.3858 0.2008 1.6396

JOB |

Energies

Energy Value Units
SCF Done: -516.706795481 Eh
Zero-point correction 0.197590 Eh
Thermal correction to Energy 0.210026 Eh
Thermal correction to Enthalpy 0.210971 Eh
Thermal correction to Gibbs Free Energy 0.157909 Eh
Sum of electronic and zero-point Energies -516.509205 Eh
Sum of electronic and thermal Energies -516.496769 Eh
Sum of electronic and thermal Enthalpies -516.495825 Eh
Sum of electronic and thermal Free Energies -516.548886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4996 -2.1145 0.4140 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6189 -57.8151 -51.6009 -6.3858 0.2008 1.6396

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