GENERAL INFO

Title: 000023044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 1 O 4
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: -1891.90117992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3258 3.2893 0.7712 5.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1960 -132.7382 -148.7888 -8.9717 -2.3789 4.0382

JOB |

Energies

Energy Value Units
SCF Done: -1891.90110944 Eh
Zero-point correction 0.257385 Eh
Thermal correction to Energy 0.279404 Eh
Thermal correction to Enthalpy 0.280348 Eh
Thermal correction to Gibbs Free Energy 0.202583 Eh
Sum of electronic and zero-point Energies -1891.643725 Eh
Sum of electronic and thermal Energies -1891.621705 Eh
Sum of electronic and thermal Enthalpies -1891.620761 Eh
Sum of electronic and thermal Free Energies -1891.698527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9133 3.8096 -0.5468 5.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2058 -131.2026 -149.2211 9.2380 -1.6105 -3.1572

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