GENERAL INFO

Title: /AB-DB Pleuromutilins - Pleuromutilin 0 Pleuromutilins - Pleuromutilin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499984
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H34O5
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: -1234.95220960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9847 -3.1568 -2.3945 4.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2446 -172.9623 -161.1879 1.7301 -11.2821 11.8009

JOB |

Energies

Energy Value Units
SCF Done: -1234.95220960 Eh
Zero-point correction 0.534767 Eh
Thermal correction to Energy 0.562454 Eh
Thermal correction to Enthalpy 0.563398 Eh
Thermal correction to Gibbs Free Energy 0.478919 Eh
Sum of electronic and zero-point Energies -1234.417443 Eh
Sum of electronic and thermal Energies -1234.389755 Eh
Sum of electronic and thermal Enthalpies -1234.388811 Eh
Sum of electronic and thermal Free Energies -1234.473290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9847 -3.1569 -2.3945 4.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2445 -172.9622 -161.1879 1.7300 -11.2821 11.8009

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