GENERAL INFO

Title: 000044412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28743
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: -1112.85308167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 -0.0003 1.3506 1.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1114 -53.2331 -53.2811 -0.0001 -0.1118 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1112.85306206 Eh
Zero-point correction 0.087314 Eh
Thermal correction to Energy 0.094854 Eh
Thermal correction to Enthalpy 0.095798 Eh
Thermal correction to Gibbs Free Energy 0.055137 Eh
Sum of electronic and zero-point Energies -1112.765748 Eh
Sum of electronic and thermal Energies -1112.758208 Eh
Sum of electronic and thermal Enthalpies -1112.757264 Eh
Sum of electronic and thermal Free Energies -1112.797925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3675 0.0000 1.3048 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2916 -53.2328 -52.3365 -0.0011 -1.4311 0.0002

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