GENERAL INFO

Title: 000092889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59672
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: -1304.31231652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9282 -0.5309 -0.7213 3.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4667 -77.7736 -81.5899 1.3237 0.9453 0.8250

JOB |

Energies

Energy Value Units
SCF Done: -1304.31230653 Eh
Zero-point correction 0.138401 Eh
Thermal correction to Energy 0.149486 Eh
Thermal correction to Enthalpy 0.150430 Eh
Thermal correction to Gibbs Free Energy 0.100994 Eh
Sum of electronic and zero-point Energies -1304.173905 Eh
Sum of electronic and thermal Energies -1304.162820 Eh
Sum of electronic and thermal Enthalpies -1304.161876 Eh
Sum of electronic and thermal Free Energies -1304.211312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8694 -0.7412 0.7715 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7419 -77.2789 -81.5446 -2.5226 1.0521 -1.2213

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