GENERAL INFO

Title: hteoa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88292
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H16NO3
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: 1 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: -518.411984761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 -2.2458 0.9501 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9387 -50.5736 -50.8250 3.9328 -3.9421 5.5493

JOB |

Energies

Energy Value Units
SCF Done: -518.411984761 Eh
Zero-point correction 0.239188 Eh
Thermal correction to Energy 0.251019 Eh
Thermal correction to Enthalpy 0.251963 Eh
Thermal correction to Gibbs Free Energy 0.201551 Eh
Sum of electronic and zero-point Energies -518.172797 Eh
Sum of electronic and thermal Energies -518.160966 Eh
Sum of electronic and thermal Enthalpies -518.160021 Eh
Sum of electronic and thermal Free Energies -518.210434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 -2.2458 0.9501 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9387 -50.5736 -50.8250 3.9328 -3.9421 5.5493

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