GENERAL INFO

Title: /AB-DB Rifamycins - Rifamycin 0 Rifamycins - Rifamycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500530
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C37H47NO12
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2395.72973468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3956 8.4824 3.0888 9.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5230 -319.6111 -274.4481 2.0439 22.8505 11.7633

JOB |

Energies

Energy Value Units
SCF Done: -2395.72973468 Eh
Zero-point correction 0.799509 Eh
Thermal correction to Energy 0.851602 Eh
Thermal correction to Enthalpy 0.852547 Eh
Thermal correction to Gibbs Free Energy 0.714119 Eh
Sum of electronic and zero-point Energies -2394.930226 Eh
Sum of electronic and thermal Energies -2394.878132 Eh
Sum of electronic and thermal Enthalpies -2394.877188 Eh
Sum of electronic and thermal Free Energies -2395.015615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3956 8.4823 3.0888 9.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5229 -319.6111 -274.4480 2.0439 22.8506 11.7634

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