GENERAL INFO

Title: 000240049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O4
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: -1681.96109237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4224 -2.7439 0.5125 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3005 -102.1972 -122.0910 -16.4366 1.4490 -5.0504

JOB |

Energies

Energy Value Units
SCF Done: -1681.96108163 Eh
Zero-point correction 0.174835 Eh
Thermal correction to Energy 0.190799 Eh
Thermal correction to Enthalpy 0.191744 Eh
Thermal correction to Gibbs Free Energy 0.129971 Eh
Sum of electronic and zero-point Energies -1681.786247 Eh
Sum of electronic and thermal Energies -1681.770282 Eh
Sum of electronic and thermal Enthalpies -1681.769338 Eh
Sum of electronic and thermal Free Energies -1681.831111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5213 -2.4872 0.9559 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6311 -103.8886 -119.5103 -15.7956 4.8118 -8.5750

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