GENERAL INFO

Title: 000232112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO2
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: -1625.04461006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4462 1.1166 -0.0002 1.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5682 -115.9063 -111.3995 8.6482 -0.0013 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1625.04462411 Eh
Zero-point correction 0.188680 Eh
Thermal correction to Energy 0.203745 Eh
Thermal correction to Enthalpy 0.204689 Eh
Thermal correction to Gibbs Free Energy 0.143556 Eh
Sum of electronic and zero-point Energies -1624.855944 Eh
Sum of electronic and thermal Energies -1624.840879 Eh
Sum of electronic and thermal Enthalpies -1624.839935 Eh
Sum of electronic and thermal Free Energies -1624.901068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4910 -1.0977 0.0002 1.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2029 -115.3806 -111.3990 7.8883 -0.0014 0.0121

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