GENERAL INFO

Title: 000075747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 3 N 1 O 2
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: -2045.10511305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8931 -1.9580 0.2714 5.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3661 -124.6184 -123.3401 -2.8223 -1.9676 0.4785

JOB |

Energies

Energy Value Units
SCF Done: -2045.10509789 Eh
Zero-point correction 0.148852 Eh
Thermal correction to Energy 0.164965 Eh
Thermal correction to Enthalpy 0.165909 Eh
Thermal correction to Gibbs Free Energy 0.103179 Eh
Sum of electronic and zero-point Energies -2044.956246 Eh
Sum of electronic and thermal Energies -2044.940133 Eh
Sum of electronic and thermal Enthalpies -2044.939189 Eh
Sum of electronic and thermal Free Energies -2045.001919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0064 -1.5630 0.5798 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6155 -124.9273 -123.7247 1.5452 -4.9376 0.6097

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