GENERAL INFO

Title: 000017021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1152.09380517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 4.3848 -1.1463 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7480 -56.3496 -55.0964 0.0832 1.8888 -1.9592

JOB |

Energies

Energy Value Units
SCF Done: -1152.09381193 Eh
Zero-point correction 0.116294 Eh
Thermal correction to Energy 0.125291 Eh
Thermal correction to Enthalpy 0.126235 Eh
Thermal correction to Gibbs Free Energy 0.080528 Eh
Sum of electronic and zero-point Energies -1151.977518 Eh
Sum of electronic and thermal Energies -1151.968521 Eh
Sum of electronic and thermal Enthalpies -1151.967577 Eh
Sum of electronic and thermal Free Energies -1152.013284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 3.2580 3.1546 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9787 -52.2911 -57.6392 -0.8421 0.6409 0.8684

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