GENERAL INFO

Title: /AB-DB Pseudomonic_acids - Pseudomonic acid B -1 Pseudomonic_acids - Pseudomonic acid B -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500485
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C26H43O10
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: -1769.05712958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2662 37.1601 15.2670 43.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9028 -513.4175 -286.5244 152.1582 57.6688 -86.0970

JOB |

Energies

Energy Value Units
SCF Done: -1769.05712958 Eh
Zero-point correction 0.681120 Eh
Thermal correction to Energy 0.720613 Eh
Thermal correction to Enthalpy 0.721557 Eh
Thermal correction to Gibbs Free Energy 0.601426 Eh
Sum of electronic and zero-point Energies -1768.376010 Eh
Sum of electronic and thermal Energies -1768.336516 Eh
Sum of electronic and thermal Enthalpies -1768.335572 Eh
Sum of electronic and thermal Free Energies -1768.455704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2662 37.1601 15.2670 43.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9028 -513.4176 -286.5244 152.1582 57.6688 -86.0970

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