GENERAL INFO

Title: /Isolated molecules Monoethanolamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501137
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C2H7NO
Calculation type: Geometry optimization Minimum
Method(s): m06l
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -210.444974336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 1.0277 1.2495 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0210 -25.7608 -26.1208 6.3429 -3.3362 1.7899

JOB |

Energies

Energy Value Units
SCF Done: -210.444974336 Eh
Zero-point correction 0.097858 Eh
Thermal correction to Energy 0.103346 Eh
Thermal correction to Enthalpy 0.104290 Eh
Thermal correction to Gibbs Free Energy 0.070150 Eh
Sum of electronic and zero-point Energies -210.347116 Eh
Sum of electronic and thermal Energies -210.341628 Eh
Sum of electronic and thermal Enthalpies -210.340684 Eh
Sum of electronic and thermal Free Energies -210.374824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 1.0277 1.2495 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0210 -25.7608 -26.1208 6.3429 -3.3362 1.7899

Report data Creative Commons License
This HTML file Creative Commons License