GENERAL INFO

Title: hteoa_cation
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1683
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C6H16NO3
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: 1 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: -518.578893551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9034 -2.1688 0.9365 2.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0702 -51.4158 -50.7839 3.9222 -4.1109 5.1052

JOB |

Energies

Energy Value Units
SCF Done: -518.578893551 Eh
Zero-point correction 0.238247 Eh
Thermal correction to Energy 0.250185 Eh
Thermal correction to Enthalpy 0.251130 Eh
Thermal correction to Gibbs Free Energy 0.200446 Eh
Sum of electronic and zero-point Energies -518.340647 Eh
Sum of electronic and thermal Energies -518.328708 Eh
Sum of electronic and thermal Enthalpies -518.327764 Eh
Sum of electronic and thermal Free Energies -518.378447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9034 -2.1688 0.9365 2.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0702 -51.4158 -50.7839 3.9222 -4.1109 5.1052

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