GENERAL INFO

Title: /Isolated molecules Diethanolamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501138
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C4H11NO2
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: -364.318465426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.0414 3.1757 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5750 -44.6007 -43.1389 7.6198 -1.1643 1.8285

JOB |

Energies

Energy Value Units
SCF Done: -364.318465417 Eh
Zero-point correction 0.159187 Eh
Thermal correction to Energy 0.168413 Eh
Thermal correction to Enthalpy 0.169358 Eh
Thermal correction to Gibbs Free Energy 0.124626 Eh
Sum of electronic and zero-point Energies -364.159278 Eh
Sum of electronic and thermal Energies -364.150052 Eh
Sum of electronic and thermal Enthalpies -364.149108 Eh
Sum of electronic and thermal Free Energies -364.193840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.0414 3.1757 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5750 -44.6007 -43.1389 7.6198 -1.1643 1.8285

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