GENERAL INFO

Title: 000012018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6730
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: -1112.84136079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6509 0.1051 -2.0002 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8613 -52.7050 -47.0244 2.7538 -5.1820 0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1112.84133688 Eh
Zero-point correction 0.088740 Eh
Thermal correction to Energy 0.096019 Eh
Thermal correction to Enthalpy 0.096963 Eh
Thermal correction to Gibbs Free Energy 0.056096 Eh
Sum of electronic and zero-point Energies -1112.752597 Eh
Sum of electronic and thermal Energies -1112.745318 Eh
Sum of electronic and thermal Enthalpies -1112.744374 Eh
Sum of electronic and thermal Free Energies -1112.785241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 -0.2405 2.0280 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8751 -53.5726 -45.7386 -3.7370 3.7275 -0.4310

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