GENERAL INFO

Title: 000025975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.01900800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7547 -0.0034 2.0037 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7085 -54.2655 -56.1096 -0.0016 -0.7872 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1147.01899945 Eh
Zero-point correction 0.028475 Eh
Thermal correction to Energy 0.035024 Eh
Thermal correction to Enthalpy 0.035969 Eh
Thermal correction to Gibbs Free Energy -0.004540 Eh
Sum of electronic and zero-point Energies -1146.990525 Eh
Sum of electronic and thermal Energies -1146.983975 Eh
Sum of electronic and thermal Enthalpies -1146.983031 Eh
Sum of electronic and thermal Free Energies -1147.023540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1201 0.0015 -1.9136 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4130 -54.2655 -56.2097 -0.0044 -0.2525 -0.0028

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