GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - Amitriptyline +1 Efflux pumps inhibitors - Amitriptyline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H24N
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: -831.220327818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9715 -9.0892 -3.3515 17.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5698 -91.0311 -105.6570 -26.7315 -5.8079 2.1575

JOB |

Energies

Energy Value Units
SCF Done: -831.220327818 Eh
Zero-point correction 0.397592 Eh
Thermal correction to Energy 0.416341 Eh
Thermal correction to Enthalpy 0.417285 Eh
Thermal correction to Gibbs Free Energy 0.350672 Eh
Sum of electronic and zero-point Energies -830.822736 Eh
Sum of electronic and thermal Energies -830.803987 Eh
Sum of electronic and thermal Enthalpies -830.803043 Eh
Sum of electronic and thermal Free Energies -830.869655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9715 -9.0892 -3.3515 17.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5698 -91.0310 -105.6570 -26.7315 -5.8079 2.1575

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