GENERAL INFO

Title: /AB-DB Bile salts - Taurocholate -1 Bile salts - Taurocholate -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500408
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C26H44NO7S
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: -1996.96989972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.5585 -8.2858 12.5326 47.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-717.9754 -231.3075 -246.8155 77.8257 -54.1852 2.0310

JOB |

Energies

Energy Value Units
SCF Done: -1996.96989972 Eh
Zero-point correction 0.692520 Eh
Thermal correction to Energy 0.728765 Eh
Thermal correction to Enthalpy 0.729710 Eh
Thermal correction to Gibbs Free Energy 0.622877 Eh
Sum of electronic and zero-point Energies -1996.277380 Eh
Sum of electronic and thermal Energies -1996.241134 Eh
Sum of electronic and thermal Enthalpies -1996.240190 Eh
Sum of electronic and thermal Free Energies -1996.347023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.5585 -8.2858 12.5326 47.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-717.9754 -231.3075 -246.8155 77.8257 -54.1852 2.0310

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