GENERAL INFO

Title: 000263277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1929.83923526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4223 -2.5934 0.2313 5.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5991 -157.6412 -148.6332 2.6331 -8.9078 -1.8541

JOB |

Energies

Energy Value Units
SCF Done: -1929.83921780 Eh
Zero-point correction 0.260444 Eh
Thermal correction to Energy 0.283592 Eh
Thermal correction to Enthalpy 0.284537 Eh
Thermal correction to Gibbs Free Energy 0.203300 Eh
Sum of electronic and zero-point Energies -1929.578773 Eh
Sum of electronic and thermal Energies -1929.555625 Eh
Sum of electronic and thermal Enthalpies -1929.554681 Eh
Sum of electronic and thermal Free Energies -1929.635918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 2.0254 -1.9041 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8872 -154.8211 -151.1740 6.4547 7.9746 3.1319

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