GENERAL INFO

Title: TEOA_cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215548
Program: Gaussian 16 ES64L-G16RevC.01
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -517.145248760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1101 0.2063 -2.4321 5.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3102 -46.4414 -51.0463 -7.7990 4.4600 -1.4134

JOB |

Energies

Energy Value Units
SCF Done: -517.145248760 Eh
Zero-point correction 0.213284 Eh
Thermal correction to Energy 0.226188 Eh
Thermal correction to Enthalpy 0.227132 Eh
Thermal correction to Gibbs Free Energy 0.172507 Eh
Sum of electronic and zero-point Energies -516.931964 Eh
Sum of electronic and thermal Energies -516.919061 Eh
Sum of electronic and thermal Enthalpies -516.918116 Eh
Sum of electronic and thermal Free Energies -516.972742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1101 0.2063 -2.4321 5.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3102 -46.4414 -51.0463 -7.7990 4.4600 -1.4134

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