GENERAL INFO

Title: 000292791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.16136257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 -3.5842 0.3864 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7221 -110.9799 -122.0606 6.0000 0.4287 2.0595

JOB |

Energies

Energy Value Units
SCF Done: -1589.16135895 Eh
Zero-point correction 0.212657 Eh
Thermal correction to Energy 0.229095 Eh
Thermal correction to Enthalpy 0.230039 Eh
Thermal correction to Gibbs Free Energy 0.166424 Eh
Sum of electronic and zero-point Energies -1588.948702 Eh
Sum of electronic and thermal Energies -1588.932264 Eh
Sum of electronic and thermal Enthalpies -1588.931320 Eh
Sum of electronic and thermal Free Energies -1588.994935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 3.5555 0.3940 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0614 -111.0873 -122.0863 5.2893 -0.4379 -2.0203

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