GENERAL INFO

Title: 000085275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1148.72892636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6229 0.8905 1.0442 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6761 -45.0946 -50.4936 1.4493 -4.5996 -0.7440

JOB |

Energies

Energy Value Units
SCF Done: -1148.72890265 Eh
Zero-point correction 0.064119 Eh
Thermal correction to Energy 0.071165 Eh
Thermal correction to Enthalpy 0.072109 Eh
Thermal correction to Gibbs Free Energy 0.032101 Eh
Sum of electronic and zero-point Energies -1148.664784 Eh
Sum of electronic and thermal Energies -1148.657737 Eh
Sum of electronic and thermal Enthalpies -1148.656793 Eh
Sum of electronic and thermal Free Energies -1148.696801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5873 -1.1459 -0.8275 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2059 -45.3812 -49.8620 -0.6258 4.5239 -1.8775

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