GENERAL INFO

Title: 000103731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83516
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: -1304.30999942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0882 -1.7933 1.5756 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8779 -78.6680 -83.3234 0.8983 3.9586 2.9859

JOB |

Energies

Energy Value Units
SCF Done: -1304.31003259 Eh
Zero-point correction 0.139009 Eh
Thermal correction to Energy 0.149879 Eh
Thermal correction to Enthalpy 0.150824 Eh
Thermal correction to Gibbs Free Energy 0.102081 Eh
Sum of electronic and zero-point Energies -1304.171024 Eh
Sum of electronic and thermal Energies -1304.160153 Eh
Sum of electronic and thermal Enthalpies -1304.159209 Eh
Sum of electronic and thermal Free Energies -1304.207951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0900 2.6066 1.8047 3.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1295 -71.6643 -84.0150 2.5336 -0.6804 -4.1057

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