GENERAL INFO

Title: 000295247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185609
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: -1589.15881836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8631 0.5098 0.1556 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5398 -121.9255 -120.3126 -7.1057 -6.8721 1.9253

JOB |

Energies

Energy Value Units
SCF Done: -1589.15884161 Eh
Zero-point correction 0.212678 Eh
Thermal correction to Energy 0.229064 Eh
Thermal correction to Enthalpy 0.230008 Eh
Thermal correction to Gibbs Free Energy 0.165724 Eh
Sum of electronic and zero-point Energies -1588.946164 Eh
Sum of electronic and thermal Energies -1588.929778 Eh
Sum of electronic and thermal Enthalpies -1588.928834 Eh
Sum of electronic and thermal Free Energies -1588.993118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8753 0.4574 -0.0631 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2097 -118.7094 -123.6178 -9.0954 0.3972 0.0835

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