GENERAL INFO

Title: 000023826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1190.09020400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5148 1.4407 0.2622 2.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7518 -61.1638 -61.4228 3.4818 -5.4855 0.3170

JOB |

Energies

Energy Value Units
SCF Done: -1190.09020164 Eh
Zero-point correction 0.120397 Eh
Thermal correction to Energy 0.129883 Eh
Thermal correction to Enthalpy 0.130827 Eh
Thermal correction to Gibbs Free Energy 0.084470 Eh
Sum of electronic and zero-point Energies -1189.969805 Eh
Sum of electronic and thermal Energies -1189.960319 Eh
Sum of electronic and thermal Enthalpies -1189.959375 Eh
Sum of electronic and thermal Free Energies -1190.005732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 -1.5062 -0.2016 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0000 -60.8821 -60.2410 -1.9896 5.6327 -0.0680

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