GENERAL INFO

Title: TEOA-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215549
Program: Gaussian 16 ES64L-G16RevC.01
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

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: -517.257042393 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2322 -1.9731 -1.7435 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4961 -63.7797 -58.0709 3.0218 6.6833 7.0059

JOB |

Energies

Energy Value Units
SCF Done: -517.257042393 Eh
Zero-point correction 0.209994 Eh
Thermal correction to Energy 0.223012 Eh
Thermal correction to Enthalpy 0.223957 Eh
Thermal correction to Gibbs Free Energy 0.168946 Eh
Sum of electronic and zero-point Energies -517.047049 Eh
Sum of electronic and thermal Energies -517.034030 Eh
Sum of electronic and thermal Enthalpies -517.033086 Eh
Sum of electronic and thermal Free Energies -517.088097 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2322 -1.9731 -1.7435 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4961 -63.7797 -58.0709 3.0218 6.6833 7.0059

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