GENERAL INFO

Title: /AB-DB Aminocoumarins - Coumermycin A1 0 Aminocoumarins - Coumermycin A1 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499885
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C55H59N5O20
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3909.80867913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9440 10.7533 2.5766 11.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.0558 -154.1308 -327.1414 -71.8039 32.6705 -213.7889

JOB |

Energies

Energy Value Units
SCF Done: -3909.80867913 Eh
Zero-point correction 1.101508 Eh
Thermal correction to Energy 1.179531 Eh
Thermal correction to Enthalpy 1.180475 Eh
Thermal correction to Gibbs Free Energy 0.971703 Eh
Sum of electronic and zero-point Energies -3908.707172 Eh
Sum of electronic and thermal Energies -3908.629148 Eh
Sum of electronic and thermal Enthalpies -3908.628204 Eh
Sum of electronic and thermal Free Energies -3908.836976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9440 10.7533 2.5767 11.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.0557 -154.1308 -327.1413 -71.8039 32.6705 -213.7889

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