GENERAL INFO

Title: 000219395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.44524847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0319 0.8446 0.4145 1.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3141 -88.4071 -88.8684 -6.1125 3.2929 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1417.44524127 Eh
Zero-point correction 0.148121 Eh
Thermal correction to Energy 0.160676 Eh
Thermal correction to Enthalpy 0.161620 Eh
Thermal correction to Gibbs Free Energy 0.107039 Eh
Sum of electronic and zero-point Energies -1417.297120 Eh
Sum of electronic and thermal Energies -1417.284565 Eh
Sum of electronic and thermal Enthalpies -1417.283621 Eh
Sum of electronic and thermal Free Energies -1417.338202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 -0.8600 0.4279 1.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5577 -88.1825 -88.6937 -5.6556 -3.2972 0.0036

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