GENERAL INFO

Title: /AB-DB DHFR inhibitors - Triclosan 0 DHFR inhibitors - Triclosan 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500044
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H7Cl3O2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1992.53410671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 1.5026 -0.4099 1.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1944 -119.9440 -119.6240 -7.5665 -2.4842 2.1815

JOB |

Energies

Energy Value Units
SCF Done: -1992.53410671 Eh
Zero-point correction 0.160564 Eh
Thermal correction to Energy 0.175432 Eh
Thermal correction to Enthalpy 0.176376 Eh
Thermal correction to Gibbs Free Energy 0.115771 Eh
Sum of electronic and zero-point Energies -1992.373543 Eh
Sum of electronic and thermal Energies -1992.358675 Eh
Sum of electronic and thermal Enthalpies -1992.357730 Eh
Sum of electronic and thermal Free Energies -1992.418335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 1.5026 -0.4099 1.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1944 -119.9439 -119.6240 -7.5665 -2.4842 2.1815

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