GENERAL INFO

Title: 000227562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Cl2O
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: -1152.10196708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7190 1.8423 0.7886 2.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6046 -62.1074 -53.2544 2.4042 -0.7547 1.6197

JOB |

Energies

Energy Value Units
SCF Done: -1152.10197506 Eh
Zero-point correction 0.115997 Eh
Thermal correction to Energy 0.124752 Eh
Thermal correction to Enthalpy 0.125696 Eh
Thermal correction to Gibbs Free Energy 0.082177 Eh
Sum of electronic and zero-point Energies -1151.985978 Eh
Sum of electronic and thermal Energies -1151.977223 Eh
Sum of electronic and thermal Enthalpies -1151.976279 Eh
Sum of electronic and thermal Free Energies -1152.019798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0225 -1.5641 1.0207 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8154 -61.3266 -52.7696 2.6402 -0.0107 -0.7042

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