GENERAL INFO

Title: 000118742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 2 O 1
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: -1112.81629422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5022 -0.0075 -3.2953 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2246 -52.3439 -48.2126 0.0444 -1.4306 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -1112.81627777 Eh
Zero-point correction 0.087673 Eh
Thermal correction to Energy 0.095235 Eh
Thermal correction to Enthalpy 0.096179 Eh
Thermal correction to Gibbs Free Energy 0.054364 Eh
Sum of electronic and zero-point Energies -1112.728605 Eh
Sum of electronic and thermal Energies -1112.721043 Eh
Sum of electronic and thermal Enthalpies -1112.720098 Eh
Sum of electronic and thermal Free Energies -1112.761914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 0.0120 3.1347 4.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4354 -52.3442 -47.6264 -0.0272 0.2237 -0.0275

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