GENERAL INFO

Title: 000028494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1150.83269928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4411 1.3340 0.3300 1.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9266 -54.4181 -54.3848 2.2893 -5.9392 -0.4994

JOB |

Energies

Energy Value Units
SCF Done: -1150.83268341 Eh
Zero-point correction 0.092495 Eh
Thermal correction to Energy 0.100581 Eh
Thermal correction to Enthalpy 0.101526 Eh
Thermal correction to Gibbs Free Energy 0.059070 Eh
Sum of electronic and zero-point Energies -1150.740189 Eh
Sum of electronic and thermal Energies -1150.732102 Eh
Sum of electronic and thermal Enthalpies -1150.731158 Eh
Sum of electronic and thermal Free Energies -1150.773613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2883 -1.4800 -0.3383 1.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6197 -54.5104 -52.6830 -1.0477 5.6681 -0.3773

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