GENERAL INFO

Title: 000074114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1224.84374365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 4.8445 -1.1440 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5519 -63.9040 -58.3486 -4.1524 0.1265 -0.8707

JOB |

Energies

Energy Value Units
SCF Done: -1224.84374190 Eh
Zero-point correction 0.076550 Eh
Thermal correction to Energy 0.084186 Eh
Thermal correction to Enthalpy 0.085131 Eh
Thermal correction to Gibbs Free Energy 0.043520 Eh
Sum of electronic and zero-point Energies -1224.767192 Eh
Sum of electronic and thermal Energies -1224.759556 Eh
Sum of electronic and thermal Enthalpies -1224.758611 Eh
Sum of electronic and thermal Free Energies -1224.800222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 3.1716 4.0690 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0982 -63.7422 -58.7713 4.3740 3.8105 -2.6002

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