GENERAL INFO

Title: /AB-DB Streptogramins - Virginiamycin 0 Streptogramins - Virginiamycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500484
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H49N7O10
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: -2803.77253362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4077 -4.7423 -12.9576 19.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7479 -295.6184 -350.4619 3.1570 19.6528 -1.2174

JOB |

Energies

Energy Value Units
SCF Done: -2803.77253362 Eh
Zero-point correction 0.893660 Eh
Thermal correction to Energy 0.949274 Eh
Thermal correction to Enthalpy 0.950219 Eh
Thermal correction to Gibbs Free Energy 0.797980 Eh
Sum of electronic and zero-point Energies -2802.878874 Eh
Sum of electronic and thermal Energies -2802.823259 Eh
Sum of electronic and thermal Enthalpies -2802.822315 Eh
Sum of electronic and thermal Free Energies -2802.974554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4077 -4.7423 -12.9576 19.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7479 -295.6185 -350.4619 3.1570 19.6528 -1.2175

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