GENERAL INFO

Title: 000095953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 4 O 2
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: -2180.41730969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6023 0.0002 0.0009 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2901 -100.5808 -86.2317 0.0006 0.0000 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2180.41730969 Eh
Zero-point correction 0.038647 Eh
Thermal correction to Energy 0.049511 Eh
Thermal correction to Enthalpy 0.050455 Eh
Thermal correction to Gibbs Free Energy -0.000525 Eh
Sum of electronic and zero-point Energies -2180.378663 Eh
Sum of electronic and thermal Energies -2180.367799 Eh
Sum of electronic and thermal Enthalpies -2180.366855 Eh
Sum of electronic and thermal Free Energies -2180.417835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6023 0.0001 -0.0009 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4795 -100.5808 -86.2317 -0.0002 0.0002 0.0013

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