GENERAL INFO

Title: /AB-DB Aminocoumarins - Declovanillobiocin -1 Aminocoumarins - Declovanillobiocin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500590
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H31N2O12
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: -2212.37129590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1864 -4.4477 6.7095 21.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.4583 -263.3273 -245.9494 -18.4827 11.2052 11.7887

JOB |

Energies

Energy Value Units
SCF Done: -2212.37129590 Eh
Zero-point correction 0.591444 Eh
Thermal correction to Energy 0.634228 Eh
Thermal correction to Enthalpy 0.635173 Eh
Thermal correction to Gibbs Free Energy 0.510065 Eh
Sum of electronic and zero-point Energies -2211.779852 Eh
Sum of electronic and thermal Energies -2211.737068 Eh
Sum of electronic and thermal Enthalpies -2211.736123 Eh
Sum of electronic and thermal Free Energies -2211.861231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1864 -4.4477 6.7095 21.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.4583 -263.3273 -245.9494 -18.4827 11.2052 11.7887

Report data Creative Commons License
This HTML file Creative Commons License