GENERAL INFO

Title: teoa_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88290
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H14NO3
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: -517.164274961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9845 0.1671 -2.6887 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0884 -46.4867 -50.8709 -7.8470 3.8601 -0.4374

JOB |

Energies

Energy Value Units
SCF Done: -517.164274961 Eh
Zero-point correction 0.211860 Eh
Thermal correction to Energy 0.224628 Eh
Thermal correction to Enthalpy 0.225572 Eh
Thermal correction to Gibbs Free Energy 0.172164 Eh
Sum of electronic and zero-point Energies -516.952415 Eh
Sum of electronic and thermal Energies -516.939647 Eh
Sum of electronic and thermal Enthalpies -516.938703 Eh
Sum of electronic and thermal Free Energies -516.992111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9844 0.1671 -2.6887 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0884 -46.4867 -50.8709 -7.8470 3.8601 -0.4374

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