GENERAL INFO

Title: /AB-DB Aminocoumarins - Novclobiocin_101 -1 Aminocoumarins - Novclobiocin_101 -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499890
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C35H37N2O11
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: -2293.20495616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7553 13.8564 -11.2623 23.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9112 -307.7967 -253.7236 17.5167 27.7630 2.6284

JOB |

Energies

Energy Value Units
SCF Done: -2293.20495616 Eh
Zero-point correction 0.676169 Eh
Thermal correction to Energy 0.723183 Eh
Thermal correction to Enthalpy 0.724127 Eh
Thermal correction to Gibbs Free Energy 0.587697 Eh
Sum of electronic and zero-point Energies -2292.528788 Eh
Sum of electronic and thermal Energies -2292.481773 Eh
Sum of electronic and thermal Enthalpies -2292.480829 Eh
Sum of electronic and thermal Free Energies -2292.617260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7553 13.8564 -11.2623 23.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9113 -307.7966 -253.7235 17.5167 27.7630 2.6284

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