GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - NMP +1 Efflux pumps inhibitors - NMP +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500048
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H19N2
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: -692.431582515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.5124 0.8507 3.4609 18.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8708 -85.6741 -89.8310 6.4767 10.4229 -0.6131

JOB |

Energies

Energy Value Units
SCF Done: -692.431582515 Eh
Zero-point correction 0.319827 Eh
Thermal correction to Energy 0.333626 Eh
Thermal correction to Enthalpy 0.334570 Eh
Thermal correction to Gibbs Free Energy 0.278556 Eh
Sum of electronic and zero-point Energies -692.111756 Eh
Sum of electronic and thermal Energies -692.097957 Eh
Sum of electronic and thermal Enthalpies -692.097013 Eh
Sum of electronic and thermal Free Energies -692.153026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.5124 0.8507 3.4609 18.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8708 -85.6740 -89.8309 6.4767 10.4229 -0.6131

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