GENERAL INFO

Title: 000251678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO2
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: -1394.21286946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1899 -2.2913 0.0017 5.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1149 -82.9536 -82.4288 2.2816 0.0061 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1394.21286770 Eh
Zero-point correction 0.107603 Eh
Thermal correction to Energy 0.118064 Eh
Thermal correction to Enthalpy 0.119008 Eh
Thermal correction to Gibbs Free Energy 0.070545 Eh
Sum of electronic and zero-point Energies -1394.105265 Eh
Sum of electronic and thermal Energies -1394.094804 Eh
Sum of electronic and thermal Enthalpies -1394.093859 Eh
Sum of electronic and thermal Free Energies -1394.142322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2396 3.7692 0.0004 5.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4793 -82.8364 -82.4282 -0.8496 -0.0088 0.0104

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