GENERAL INFO

Title: 000212559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O
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: -1304.31408351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6268 -1.8952 0.5283 4.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8667 -85.0053 -80.4946 4.6040 -1.9961 0.2667

JOB |

Energies

Energy Value Units
SCF Done: -1304.31404881 Eh
Zero-point correction 0.138311 Eh
Thermal correction to Energy 0.149576 Eh
Thermal correction to Enthalpy 0.150520 Eh
Thermal correction to Gibbs Free Energy 0.100636 Eh
Sum of electronic and zero-point Energies -1304.175738 Eh
Sum of electronic and thermal Energies -1304.164473 Eh
Sum of electronic and thermal Enthalpies -1304.163529 Eh
Sum of electronic and thermal Free Energies -1304.213413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1715 -3.4826 -0.4273 4.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6002 -76.0546 -80.3782 -9.6570 -1.6632 1.3218

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