GENERAL INFO

Title: /AB-DB Rifamycins - Rifapentine +1 Rifamycins - Rifapentine +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499829
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C47H65N4O12
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: -2951.69928468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8194 -1.4474 3.2457 17.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.2400 -285.0439 -319.9914 2.6233 -36.7497 3.5499

JOB |

Energies

Energy Value Units
SCF Done: -2951.69928468 Eh
Zero-point correction 1.087665 Eh
Thermal correction to Energy 1.151320 Eh
Thermal correction to Enthalpy 1.152264 Eh
Thermal correction to Gibbs Free Energy 0.990718 Eh
Sum of electronic and zero-point Energies -2950.611620 Eh
Sum of electronic and thermal Energies -2950.547964 Eh
Sum of electronic and thermal Enthalpies -2950.547020 Eh
Sum of electronic and thermal Free Energies -2950.708567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8194 -1.4474 3.2457 17.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.2399 -285.0440 -319.9913 2.6232 -36.7495 3.5498

Report data Creative Commons License
This HTML file Creative Commons License