GENERAL INFO

Title: /AB-DB Aminocoumarins - Isovanillobiocin -1 Aminocoumarins - Isovanillobiocin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500592
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: -2671.95814704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4946 14.4408 -6.0487 17.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9089 -289.2051 -264.3803 -28.0940 2.7009 -6.2942

JOB |

Energies

Energy Value Units
SCF Done: -2671.95814704 Eh
Zero-point correction 0.582164 Eh
Thermal correction to Energy 0.625974 Eh
Thermal correction to Enthalpy 0.626918 Eh
Thermal correction to Gibbs Free Energy 0.501268 Eh
Sum of electronic and zero-point Energies -2671.375983 Eh
Sum of electronic and thermal Energies -2671.332173 Eh
Sum of electronic and thermal Enthalpies -2671.331229 Eh
Sum of electronic and thermal Free Energies -2671.456879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4946 14.4408 -6.0487 17.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9088 -289.2051 -264.3802 -28.0940 2.7009 -6.2941

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