GENERAL INFO

Title: 000229308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl3N2O
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: -1987.20669754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3951 4.7049 -0.3139 5.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3101 -121.1755 -117.0062 9.0168 -3.0033 6.0833

JOB |

Energies

Energy Value Units
SCF Done: -1987.20669370 Eh
Zero-point correction 0.155627 Eh
Thermal correction to Energy 0.171337 Eh
Thermal correction to Enthalpy 0.172281 Eh
Thermal correction to Gibbs Free Energy 0.110594 Eh
Sum of electronic and zero-point Energies -1987.051066 Eh
Sum of electronic and thermal Energies -1987.035356 Eh
Sum of electronic and thermal Enthalpies -1987.034412 Eh
Sum of electronic and thermal Free Energies -1987.096100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1768 4.7756 0.6529 5.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6325 -117.3182 -117.9889 -10.3308 -3.8810 -6.2877

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