GENERAL INFO

Title: /AB-DB Detergents - Deoxycholate -1 Detergents - Deoxycholate -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500752
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H39O4
Calculation type: Geometry optimization Minimum
Method(s): #B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1239.14564371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.3340 -6.5191 0.6109 33.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.3369 -175.2455 -183.3421 18.7975 26.4257 -1.7794

JOB |

Energies

Energy Value Units
SCF Done: -1239.14564371 Eh
Zero-point correction 0.602320 Eh
Thermal correction to Energy 0.630003 Eh
Thermal correction to Enthalpy 0.630947 Eh
Thermal correction to Gibbs Free Energy 0.545921 Eh
Sum of electronic and zero-point Energies -1238.543324 Eh
Sum of electronic and thermal Energies -1238.515640 Eh
Sum of electronic and thermal Enthalpies -1238.514696 Eh
Sum of electronic and thermal Free Energies -1238.599722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.3340 -6.5191 0.6109 33.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.3368 -175.2455 -183.3420 18.7975 26.4257 -1.7794

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