GENERAL INFO

Title: HTEOA-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215535
Program: Gaussian 16 ES64L-G16RevC.01
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

Full point group
Full point group C1 NOp 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: -518.397573642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 -1.6512 -3.4186 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6507 -46.7492 -48.0739 6.2905 2.5520 -4.1811

JOB |

Energies

Energy Value Units
SCF Done: -518.397573642 Eh
Zero-point correction 0.241255 Eh
Thermal correction to Energy 0.253007 Eh
Thermal correction to Enthalpy 0.253951 Eh
Thermal correction to Gibbs Free Energy 0.203665 Eh
Sum of electronic and zero-point Energies -518.156318 Eh
Sum of electronic and thermal Energies -518.144567 Eh
Sum of electronic and thermal Enthalpies -518.143623 Eh
Sum of electronic and thermal Free Energies -518.193909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 -1.6512 -3.4186 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6507 -46.7492 -48.0739 6.2905 2.5520 -4.1811

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