GENERAL INFO

Title: 000259842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO
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: -1625.97712897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4786 -2.0046 -0.0602 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7076 -117.6340 -128.6130 -1.7374 0.0186 0.0918

JOB |

Energies

Energy Value Units
SCF Done: -1625.97712638 Eh
Zero-point correction 0.196255 Eh
Thermal correction to Energy 0.211917 Eh
Thermal correction to Enthalpy 0.212861 Eh
Thermal correction to Gibbs Free Energy 0.149801 Eh
Sum of electronic and zero-point Energies -1625.780872 Eh
Sum of electronic and thermal Energies -1625.765209 Eh
Sum of electronic and thermal Enthalpies -1625.764265 Eh
Sum of electronic and thermal Free Energies -1625.827325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4625 -2.0331 -0.0018 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5547 -117.4243 -128.6126 -0.2762 0.0294 -0.0345

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