GENERAL INFO

Title: /AB-DB Pseudomonic acids - Pseudomonic_acid_A -1 Pseudomonic acids - Pseudomonic_acid_A -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500109
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C26H43O9
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: -1693.84517216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
51.8307 -71.1107 27.5380 92.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-642.2420 -1282.8287 -386.8607 723.3877 -257.4470 380.5014

JOB |

Energies

Energy Value Units
SCF Done: -1693.84517216 Eh
Zero-point correction 0.673058 Eh
Thermal correction to Energy 0.713425 Eh
Thermal correction to Enthalpy 0.714369 Eh
Thermal correction to Gibbs Free Energy 0.591414 Eh
Sum of electronic and zero-point Energies -1693.172114 Eh
Sum of electronic and thermal Energies -1693.131747 Eh
Sum of electronic and thermal Enthalpies -1693.130803 Eh
Sum of electronic and thermal Free Energies -1693.253758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
51.8307 -71.1107 27.5379 92.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-642.2422 -1282.8291 -386.8607 723.3877 -257.4469 380.5011

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