GENERAL INFO

Title: adduct_HCOOH-TEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215536
Program: Gaussian 16 EM64W-G16RevC.01
Author: Solé-Daura, Albert
Formula: C7H17NO5
Calculation type: Single point Minimum
Method(s): - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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: -707.646932341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5865 2.9796 -1.7909 5.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
722.0443 -231.9684 70.2503 132.3133 -349.1778 -81.9489

JOB |

Energies

Energy Value Units
SCF Done: -707.646932341 Eh
Zero-point correction 0.260923 Eh
Thermal correction to Energy 0.277303 Eh
Thermal correction to Enthalpy 0.278247 Eh
Thermal correction to Gibbs Free Energy 0.215439 Eh
Sum of electronic and zero-point Energies -707.386010 Eh
Sum of electronic and thermal Energies -707.369629 Eh
Sum of electronic and thermal Enthalpies -707.368685 Eh
Sum of electronic and thermal Free Energies -707.431493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5865 2.9796 -1.7909 5.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
722.0441 -231.9684 70.2504 132.3133 -349.1779 -81.9488

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