GENERAL INFO

Title: 000232128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2NO2
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: -1548.86693835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8590 -1.3406 0.6119 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7866 -109.4751 -99.9992 -9.7441 -3.2247 -0.0891

JOB |

Energies

Energy Value Units
SCF Done: -1548.86691663 Eh
Zero-point correction 0.175835 Eh
Thermal correction to Energy 0.191773 Eh
Thermal correction to Enthalpy 0.192717 Eh
Thermal correction to Gibbs Free Energy 0.127204 Eh
Sum of electronic and zero-point Energies -1548.691082 Eh
Sum of electronic and thermal Energies -1548.675144 Eh
Sum of electronic and thermal Enthalpies -1548.674200 Eh
Sum of electronic and thermal Free Energies -1548.739712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 -1.5208 -0.3166 2.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3635 -108.5121 -100.1492 7.4290 -5.7225 2.5800

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