GENERAL INFO

Title: /Isolated molecules N-methyethanolamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501139
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C5H13NO2
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: -403.630333212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 2.4571 0.4222 2.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8438 -51.4690 -51.6520 2.9376 -6.6263 -1.5567

JOB |

Energies

Energy Value Units
SCF Done: -403.630333213 Eh
Zero-point correction 0.186886 Eh
Thermal correction to Energy 0.197481 Eh
Thermal correction to Enthalpy 0.198425 Eh
Thermal correction to Gibbs Free Energy 0.149980 Eh
Sum of electronic and zero-point Energies -403.443447 Eh
Sum of electronic and thermal Energies -403.432852 Eh
Sum of electronic and thermal Enthalpies -403.431908 Eh
Sum of electronic and thermal Free Energies -403.480353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 2.4571 0.4222 2.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8438 -51.4690 -51.6520 2.9376 -6.6263 -1.5567

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