GENERAL INFO

Title: 000188137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118034
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: -1190.15159423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 0.4442 0.3583 0.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6663 -62.3531 -65.9504 -0.2355 -6.3999 -1.1456

JOB |

Energies

Energy Value Units
SCF Done: -1190.15154325 Eh
Zero-point correction 0.119523 Eh
Thermal correction to Energy 0.129662 Eh
Thermal correction to Enthalpy 0.130606 Eh
Thermal correction to Gibbs Free Energy 0.082721 Eh
Sum of electronic and zero-point Energies -1190.032021 Eh
Sum of electronic and thermal Energies -1190.021881 Eh
Sum of electronic and thermal Enthalpies -1190.020937 Eh
Sum of electronic and thermal Free Energies -1190.068822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1836 0.6020 -0.1781 0.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2439 -62.8696 -64.3857 3.3856 -6.3545 0.6102

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