GENERAL INFO

Title: 000119535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92860
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: -2045.05553125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8544 0.2738 -1.0840 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9730 -121.5906 -123.6024 -4.2480 13.4968 0.3641

JOB |

Energies

Energy Value Units
SCF Done: -2045.05559416 Eh
Zero-point correction 0.148329 Eh
Thermal correction to Energy 0.164535 Eh
Thermal correction to Enthalpy 0.165479 Eh
Thermal correction to Gibbs Free Energy 0.101431 Eh
Sum of electronic and zero-point Energies -2044.907265 Eh
Sum of electronic and thermal Energies -2044.891060 Eh
Sum of electronic and thermal Enthalpies -2044.890115 Eh
Sum of electronic and thermal Free Energies -2044.954163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8188 0.0917 -1.2657 4.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5932 -121.5870 -124.4773 1.2361 -15.3518 0.1931

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