GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Bedaquiline +1 Anti-tuberculosis - Bedaquiline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500667
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C32H32BrN2O2
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: -4070.24863206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8626 -22.0744 4.4643 22.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6438 -115.1166 -202.4230 -3.3651 9.6932 -11.1450

JOB |

Energies

Energy Value Units
SCF Done: -4070.24863206 Eh
Zero-point correction 0.574558 Eh
Thermal correction to Energy 0.607942 Eh
Thermal correction to Enthalpy 0.608886 Eh
Thermal correction to Gibbs Free Energy 0.506549 Eh
Sum of electronic and zero-point Energies -4069.674074 Eh
Sum of electronic and thermal Energies -4069.640690 Eh
Sum of electronic and thermal Enthalpies -4069.639746 Eh
Sum of electronic and thermal Free Energies -4069.742083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8626 -22.0744 4.4643 22.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6436 -115.1165 -202.4230 -3.3651 9.6932 -11.1450

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