GENERAL INFO

Title: 000061632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1227.19140609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0505 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5442 -59.3293 -60.4945 -14.2175 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1227.19138251 Eh
Zero-point correction 0.119057 Eh
Thermal correction to Energy 0.128703 Eh
Thermal correction to Enthalpy 0.129647 Eh
Thermal correction to Gibbs Free Energy 0.079864 Eh
Sum of electronic and zero-point Energies -1227.072326 Eh
Sum of electronic and thermal Energies -1227.062679 Eh
Sum of electronic and thermal Enthalpies -1227.061735 Eh
Sum of electronic and thermal Free Energies -1227.111519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0505 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4869 -58.3864 -60.4938 13.4622 -0.0006 -0.0002

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