GENERAL INFO

Title: teoa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88287
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H15NO3
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: -517.930267055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8428 -0.2286 -0.2592 3.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9187 -58.1943 -58.3475 0.4568 -0.3315 0.0535

JOB |

Energies

Energy Value Units
SCF Done: -517.930267055 Eh
Zero-point correction 0.221560 Eh
Thermal correction to Energy 0.234452 Eh
Thermal correction to Enthalpy 0.235397 Eh
Thermal correction to Gibbs Free Energy 0.181420 Eh
Sum of electronic and zero-point Energies -517.708707 Eh
Sum of electronic and thermal Energies -517.695815 Eh
Sum of electronic and thermal Enthalpies -517.694870 Eh
Sum of electronic and thermal Free Energies -517.748847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8428 -0.2286 -0.2592 3.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9187 -58.1943 -58.3475 0.4568 -0.3315 0.0535

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