GENERAL INFO

Title: /AB-DB Aminocoumarins - Novobiocin -1 Aminocoumarins - Novobiocin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499840
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H35N2O11
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: -2139.57494511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6903 -8.3126 16.5051 27.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.3479 -134.0113 -305.9651 44.4764 45.1828 -32.2171

JOB |

Energies

Energy Value Units
SCF Done: -2139.57494511 Eh
Zero-point correction 0.630412 Eh
Thermal correction to Energy 0.674333 Eh
Thermal correction to Enthalpy 0.675277 Eh
Thermal correction to Gibbs Free Energy 0.547627 Eh
Sum of electronic and zero-point Energies -2138.944533 Eh
Sum of electronic and thermal Energies -2138.900612 Eh
Sum of electronic and thermal Enthalpies -2138.899668 Eh
Sum of electronic and thermal Free Energies -2139.027318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6903 -8.3126 16.5051 27.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.3480 -134.0113 -305.9651 44.4763 45.1828 -32.2169

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