GENERAL INFO

Title: 000061345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44885
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: -1190.16309888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8037 3.8408 -1.5955 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2971 -62.8612 -62.6598 0.6653 -0.3807 -0.3783

JOB |

Energies

Energy Value Units
SCF Done: -1190.16310295 Eh
Zero-point correction 0.120536 Eh
Thermal correction to Energy 0.130331 Eh
Thermal correction to Enthalpy 0.131276 Eh
Thermal correction to Gibbs Free Energy 0.084813 Eh
Sum of electronic and zero-point Energies -1190.042567 Eh
Sum of electronic and thermal Energies -1190.032772 Eh
Sum of electronic and thermal Enthalpies -1190.031827 Eh
Sum of electronic and thermal Free Energies -1190.078290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 3.4865 -2.7317 4.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3450 -60.9300 -63.0442 0.4031 1.0255 -0.9306

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