GENERAL INFO

Title: 000071813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2 O 2
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: -1266.48001779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6030 -1.1765 -1.1916 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6398 -75.9117 -62.8595 7.2303 2.9373 2.6614

JOB |

Energies

Energy Value Units
SCF Done: -1266.48002566 Eh
Zero-point correction 0.148824 Eh
Thermal correction to Energy 0.159947 Eh
Thermal correction to Enthalpy 0.160891 Eh
Thermal correction to Gibbs Free Energy 0.111432 Eh
Sum of electronic and zero-point Energies -1266.331201 Eh
Sum of electronic and thermal Energies -1266.320078 Eh
Sum of electronic and thermal Enthalpies -1266.319134 Eh
Sum of electronic and thermal Free Energies -1266.368594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5996 1.1614 1.2081 1.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5768 -75.2882 -62.8228 -7.3922 -2.9850 2.9219

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