GENERAL INFO

Title: 000151395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94408
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: -2045.09888371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 -1.1410 0.1822 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8922 -129.4529 -121.8528 0.8189 -7.8998 1.2441

JOB |

Energies

Energy Value Units
SCF Done: -2045.09894772 Eh
Zero-point correction 0.148928 Eh
Thermal correction to Energy 0.165064 Eh
Thermal correction to Enthalpy 0.166008 Eh
Thermal correction to Gibbs Free Energy 0.103519 Eh
Sum of electronic and zero-point Energies -2044.950020 Eh
Sum of electronic and thermal Energies -2044.933883 Eh
Sum of electronic and thermal Enthalpies -2044.932939 Eh
Sum of electronic and thermal Free Energies -2044.995429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3003 -0.6834 0.0647 3.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1693 -129.0004 -122.0112 -2.3906 -7.4435 1.8825

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