GENERAL INFO

Title: 000147298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 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: -1991.04657253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 0.7024 0.9846 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5410 -124.4298 -118.7248 -1.8331 -2.4880 1.6820

JOB |

Energies

Energy Value Units
SCF Done: -1991.04657890 Eh
Zero-point correction 0.156071 Eh
Thermal correction to Energy 0.171471 Eh
Thermal correction to Enthalpy 0.172415 Eh
Thermal correction to Gibbs Free Energy 0.110448 Eh
Sum of electronic and zero-point Energies -1990.890508 Eh
Sum of electronic and thermal Energies -1990.875108 Eh
Sum of electronic and thermal Enthalpies -1990.874164 Eh
Sum of electronic and thermal Free Energies -1990.936130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 -0.3490 -1.1651 1.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5350 -122.8430 -120.3237 -0.5186 -3.5993 2.6900

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