GENERAL INFO

Title: /AB-DB Bacteriostatics - Ethambutol +1 Bacteriostatics - Ethambutol +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499956
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H25N2O2
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: -655.940516093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8104 5.5866 -2.0214 10.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6405 -73.3463 -79.7025 1.6081 7.1432 0.2166

JOB |

Energies

Energy Value Units
SCF Done: -655.940516093 Eh
Zero-point correction 0.363818 Eh
Thermal correction to Energy 0.381997 Eh
Thermal correction to Enthalpy 0.382942 Eh
Thermal correction to Gibbs Free Energy 0.315889 Eh
Sum of electronic and zero-point Energies -655.576698 Eh
Sum of electronic and thermal Energies -655.558519 Eh
Sum of electronic and thermal Enthalpies -655.557574 Eh
Sum of electronic and thermal Free Energies -655.624627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8104 5.5866 -2.0214 10.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6405 -73.3463 -79.7025 1.6081 7.1432 0.2166

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