GENERAL INFO

Title: /AB-DB Fusidanes - Helvolic_acid -1 Fusidanes - Helvolic_acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500004
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C33H43O8
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: -1885.38515096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1538 14.8987 -4.8341 24.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-429.2495 -286.1749 -245.3029 -56.9974 -10.2324 12.0098

JOB |

Energies

Energy Value Units
SCF Done: -1885.38515096 Eh
Zero-point correction 0.708940 Eh
Thermal correction to Energy 0.751367 Eh
Thermal correction to Enthalpy 0.752312 Eh
Thermal correction to Gibbs Free Energy 0.630948 Eh
Sum of electronic and zero-point Energies -1884.676211 Eh
Sum of electronic and thermal Energies -1884.633784 Eh
Sum of electronic and thermal Enthalpies -1884.632839 Eh
Sum of electronic and thermal Free Energies -1884.754203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1538 14.8987 -4.8341 24.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-429.2497 -286.1749 -245.3030 -56.9974 -10.2325 12.0098

Report data Creative Commons License
This HTML file Creative Commons License