GENERAL INFO

Title: /AB-DB Aminocoumarins - Vanillobiocin -1 Aminocoumarins - Vanillobiocin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500384
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H30ClN2O12
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: -2671.96073351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9135 -4.0590 12.1349 22.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7060 -277.2276 -280.1880 -7.4985 36.6755 23.7136

JOB |

Energies

Energy Value Units
SCF Done: -2671.96073351 Eh
Zero-point correction 0.581967 Eh
Thermal correction to Energy 0.626033 Eh
Thermal correction to Enthalpy 0.626977 Eh
Thermal correction to Gibbs Free Energy 0.499064 Eh
Sum of electronic and zero-point Energies -2671.378767 Eh
Sum of electronic and thermal Energies -2671.334700 Eh
Sum of electronic and thermal Enthalpies -2671.333756 Eh
Sum of electronic and thermal Free Energies -2671.461670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9135 -4.0590 12.1349 22.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7059 -277.2276 -280.1880 -7.4985 36.6755 23.7136

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