GENERAL INFO

Title: /AB-DB Aminocoumarins - Chlorobiocin -1 Aminocoumarins - Chlorobiocin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500440
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C35H36ClN2O11
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: -2752.78524321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8135 -7.4648 16.0542 25.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.0368 -139.3713 -338.1792 69.6611 60.2523 14.4947

JOB |

Energies

Energy Value Units
SCF Done: -2752.78524321 Eh
Zero-point correction 0.667076 Eh
Thermal correction to Energy 0.714938 Eh
Thermal correction to Enthalpy 0.715882 Eh
Thermal correction to Gibbs Free Energy 0.578726 Eh
Sum of electronic and zero-point Energies -2752.118168 Eh
Sum of electronic and thermal Energies -2752.070306 Eh
Sum of electronic and thermal Enthalpies -2752.069361 Eh
Sum of electronic and thermal Free Energies -2752.206517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8135 -7.4648 16.0542 25.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.0367 -139.3711 -338.1791 69.6611 60.2522 14.4947

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