GENERAL INFO

Title: /AB-DB Rifamycins - Rifampicin +1 Rifamycins - Rifampicin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500758
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H59N4O12
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: -2795.70493626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 6.9793 6.4616 9.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2822 -333.7370 -288.2520 -84.3411 -72.6574 0.8616

JOB |

Energies

Energy Value Units
SCF Done: -2795.70493626 Eh
Zero-point correction 0.993653 Eh
Thermal correction to Energy 1.054137 Eh
Thermal correction to Enthalpy 1.055081 Eh
Thermal correction to Gibbs Free Energy 0.898810 Eh
Sum of electronic and zero-point Energies -2794.711283 Eh
Sum of electronic and thermal Energies -2794.650799 Eh
Sum of electronic and thermal Enthalpies -2794.649855 Eh
Sum of electronic and thermal Free Energies -2794.806127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 6.9793 6.4616 9.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2822 -333.7370 -288.2520 -84.3412 -72.6574 0.8616

Report data Creative Commons License
This HTML file Creative Commons License