GENERAL INFO

Title: 000017290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 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: -1226.05201289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 2.5778 2.1139 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8047 -60.2963 -64.9147 2.1640 3.6201 1.1947

JOB |

Energies

Energy Value Units
SCF Done: -1226.05203054 Eh
Zero-point correction 0.096765 Eh
Thermal correction to Energy 0.106117 Eh
Thermal correction to Enthalpy 0.107061 Eh
Thermal correction to Gibbs Free Energy 0.061597 Eh
Sum of electronic and zero-point Energies -1225.955266 Eh
Sum of electronic and thermal Energies -1225.945914 Eh
Sum of electronic and thermal Enthalpies -1225.944970 Eh
Sum of electronic and thermal Free Energies -1225.990434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7987 2.0955 -2.0710 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5888 -54.4877 -66.2416 -1.8018 -0.7890 0.3302

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