GENERAL INFO

Title: /AB-DB Rifamycins - Rifabutin +1 Rifamycins - Rifabutin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500763
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C46H63N4O11
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: -2837.21466037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0482 -16.8449 -10.8404 21.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4852 -260.4521 -212.4903 -20.2032 -41.5360 -18.9443

JOB |

Energies

Energy Value Units
SCF Done: -2837.21466037 Eh
Zero-point correction 1.051196 Eh
Thermal correction to Energy 1.114480 Eh
Thermal correction to Enthalpy 1.115425 Eh
Thermal correction to Gibbs Free Energy 0.951402 Eh
Sum of electronic and zero-point Energies -2836.163465 Eh
Sum of electronic and thermal Energies -2836.100180 Eh
Sum of electronic and thermal Enthalpies -2836.099236 Eh
Sum of electronic and thermal Free Energies -2836.263258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0482 -16.8449 -10.8404 21.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4851 -260.4521 -212.4903 -20.2033 -41.5360 -18.9444

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