GENERAL INFO

Title: teoa_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88286
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H14NO3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -517.275231321 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8970 1.5605 2.0290 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5760 -62.6927 -56.5547 -5.8758 -3.7068 7.7195

JOB |

Energies

Energy Value Units
SCF Done: -517.275231321 Eh
Zero-point correction 0.208263 Eh
Thermal correction to Energy 0.221276 Eh
Thermal correction to Enthalpy 0.222220 Eh
Thermal correction to Gibbs Free Energy 0.167443 Eh
Sum of electronic and zero-point Energies -517.066968 Eh
Sum of electronic and thermal Energies -517.053955 Eh
Sum of electronic and thermal Enthalpies -517.053011 Eh
Sum of electronic and thermal Free Energies -517.107788 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8970 1.5605 2.0290 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5760 -62.6927 -56.5547 -5.8758 -3.7068 7.7195

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