GENERAL INFO

Title: 000096254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 4
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: -1068.00549117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6632 -3.6141 1.3339 3.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9108 -72.1954 -85.7980 1.0788 0.7879 6.5130

JOB |

Energies

Energy Value Units
SCF Done: -1068.00552141 Eh
Zero-point correction 0.115526 Eh
Thermal correction to Energy 0.127217 Eh
Thermal correction to Enthalpy 0.128161 Eh
Thermal correction to Gibbs Free Energy 0.076684 Eh
Sum of electronic and zero-point Energies -1067.889995 Eh
Sum of electronic and thermal Energies -1067.878305 Eh
Sum of electronic and thermal Enthalpies -1067.877360 Eh
Sum of electronic and thermal Free Energies -1067.928838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5636 3.2891 1.4208 3.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7797 -70.6102 -86.3379 0.4562 1.0085 -5.8977

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