GENERAL INFO

Title: /AB-DB Fatty acid synthases inhibitors - Platensimycin -1 Fatty acid synthases inhibitors - Platensimycin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499958
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H26NO7
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: -1511.74747533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.9545 -26.6036 -10.9544 35.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2562 -332.0954 -181.2594 -64.7352 -18.8567 -42.1516

JOB |

Energies

Energy Value Units
SCF Done: -1511.74747533 Eh
Zero-point correction 0.469694 Eh
Thermal correction to Energy 0.497285 Eh
Thermal correction to Enthalpy 0.498229 Eh
Thermal correction to Gibbs Free Energy 0.410779 Eh
Sum of electronic and zero-point Energies -1511.277782 Eh
Sum of electronic and thermal Energies -1511.250190 Eh
Sum of electronic and thermal Enthalpies -1511.249246 Eh
Sum of electronic and thermal Free Energies -1511.336696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.9545 -26.6036 -10.9544 35.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2561 -332.0954 -181.2594 -64.7352 -18.8567 -42.1516

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