GENERAL INFO

Title: /Isolated molecules Choline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501136
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C5H14NO
Calculation type: Geometry optimization Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -328.850599861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2571 -1.5448 0.8851 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7921 -38.0876 -37.6622 -2.3501 2.7922 0.7538

JOB |

Energies

Energy Value Units
SCF Done: -328.850599861 Eh
Zero-point correction 0.197048 Eh
Thermal correction to Energy 0.206049 Eh
Thermal correction to Enthalpy 0.206993 Eh
Thermal correction to Gibbs Free Energy 0.163607 Eh
Sum of electronic and zero-point Energies -328.653551 Eh
Sum of electronic and thermal Energies -328.644551 Eh
Sum of electronic and thermal Enthalpies -328.643607 Eh
Sum of electronic and thermal Free Energies -328.686993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2571 -1.5448 0.8851 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7920 -38.0876 -37.6622 -2.3501 2.7922 0.7538

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