GENERAL INFO

Title: 000243249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl2NO2
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: -1508.46229871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0404 -0.1676 -1.3165 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0607 -114.5142 -93.0815 0.0034 0.1559 2.7790

JOB |

Energies

Energy Value Units
SCF Done: -1508.46229616 Eh
Zero-point correction 0.125614 Eh
Thermal correction to Energy 0.137586 Eh
Thermal correction to Enthalpy 0.138530 Eh
Thermal correction to Gibbs Free Energy 0.086187 Eh
Sum of electronic and zero-point Energies -1508.336682 Eh
Sum of electronic and thermal Energies -1508.324711 Eh
Sum of electronic and thermal Enthalpies -1508.323766 Eh
Sum of electronic and thermal Free Energies -1508.376109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0013 -1.3852 0.0089 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6074 -92.1969 -114.8678 -1.2541 0.0302 -0.1296

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