GENERAL INFO

Title: 000262978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl2O
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: -1190.14810589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0599 1.1477 -1.2581 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8690 -64.0244 -59.3398 -11.3407 -2.6777 0.1924

JOB |

Energies

Energy Value Units
SCF Done: -1190.14813549 Eh
Zero-point correction 0.121186 Eh
Thermal correction to Energy 0.130880 Eh
Thermal correction to Enthalpy 0.131824 Eh
Thermal correction to Gibbs Free Energy 0.083058 Eh
Sum of electronic and zero-point Energies -1190.026950 Eh
Sum of electronic and thermal Energies -1190.017255 Eh
Sum of electronic and thermal Enthalpies -1190.016311 Eh
Sum of electronic and thermal Free Energies -1190.065078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 -0.9233 1.4144 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0292 -63.1412 -59.6042 11.1518 0.9197 1.3434

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