GENERAL INFO

Title: 000155141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96246
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: -1991.03702919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0899 -0.0003 0.2746 1.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6371 -119.7929 -120.1356 0.0036 -8.7049 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1991.03700912 Eh
Zero-point correction 0.155474 Eh
Thermal correction to Energy 0.171069 Eh
Thermal correction to Enthalpy 0.172013 Eh
Thermal correction to Gibbs Free Energy 0.109365 Eh
Sum of electronic and zero-point Energies -1990.881535 Eh
Sum of electronic and thermal Energies -1990.865940 Eh
Sum of electronic and thermal Enthalpies -1990.864996 Eh
Sum of electronic and thermal Free Energies -1990.927644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0972 0.0003 -0.2448 1.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2715 -119.7936 -120.5942 -0.0026 8.3196 -0.0001

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