GENERAL INFO

Title: /AB-DB Detergents - Dodecyl sulfate -1 Detergents - Dodecyl sulfate -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500386
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H25O4S
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: -1171.58244795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-36.1111 0.1859 0.6748 36.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.1814 -123.6161 -121.3673 1.8430 4.4476 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -1171.58244795 Eh
Zero-point correction 0.367926 Eh
Thermal correction to Energy 0.389088 Eh
Thermal correction to Enthalpy 0.390033 Eh
Thermal correction to Gibbs Free Energy 0.313234 Eh
Sum of electronic and zero-point Energies -1171.214522 Eh
Sum of electronic and thermal Energies -1171.193359 Eh
Sum of electronic and thermal Enthalpies -1171.192415 Eh
Sum of electronic and thermal Free Energies -1171.269214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-36.1111 0.1859 0.6748 36.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.1814 -123.6161 -121.3673 1.8430 4.4476 -0.0665

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