GENERAL INFO

Title: 000110834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1304.31698272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8630 1.1321 -0.2502 1.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3739 -73.3904 -80.1549 0.8725 -0.8532 3.5501

JOB |

Energies

Energy Value Units
SCF Done: -1304.31701165 Eh
Zero-point correction 0.139589 Eh
Thermal correction to Energy 0.150307 Eh
Thermal correction to Enthalpy 0.151251 Eh
Thermal correction to Gibbs Free Energy 0.101444 Eh
Sum of electronic and zero-point Energies -1304.177422 Eh
Sum of electronic and thermal Energies -1304.166705 Eh
Sum of electronic and thermal Enthalpies -1304.165761 Eh
Sum of electronic and thermal Free Energies -1304.215567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 -1.1279 -0.1507 1.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5975 -74.1981 -79.4909 0.6849 1.0450 -4.2078

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