GENERAL INFO

Title: 000060207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 4 O 3
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: -2256.77437994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9630 3.3835 -0.1301 3.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4578 -102.3211 -95.1183 -1.9352 3.8839 -1.4012

JOB |

Energies

Energy Value Units
SCF Done: -2256.77436073 Eh
Zero-point correction 0.065282 Eh
Thermal correction to Energy 0.077496 Eh
Thermal correction to Enthalpy 0.078440 Eh
Thermal correction to Gibbs Free Energy 0.024906 Eh
Sum of electronic and zero-point Energies -2256.709079 Eh
Sum of electronic and thermal Energies -2256.696865 Eh
Sum of electronic and thermal Enthalpies -2256.695921 Eh
Sum of electronic and thermal Free Energies -2256.749455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3382 3.6735 -0.1850 3.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6615 -104.1711 -94.8495 1.1933 4.3585 0.5742

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