GENERAL INFO

Title: 000255579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl2O
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: -1150.88942870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.0430 -0.0003 1.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1638 -60.3122 -49.9079 -0.0033 3.7511 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1150.88938719 Eh
Zero-point correction 0.095575 Eh
Thermal correction to Energy 0.102673 Eh
Thermal correction to Enthalpy 0.103617 Eh
Thermal correction to Gibbs Free Energy 0.062938 Eh
Sum of electronic and zero-point Energies -1150.793812 Eh
Sum of electronic and thermal Energies -1150.786714 Eh
Sum of electronic and thermal Enthalpies -1150.785770 Eh
Sum of electronic and thermal Free Energies -1150.826449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.0429 0.0003 1.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9859 -60.7723 -49.0862 0.0033 -2.0378 -0.0004

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