GENERAL INFO

Title: 000147390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78060
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: -2180.40846628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0778 2.7243 -0.0017 3.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9170 -92.8441 -87.7341 5.1076 -0.0029 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2180.40852747 Eh
Zero-point correction 0.039145 Eh
Thermal correction to Energy 0.049787 Eh
Thermal correction to Enthalpy 0.050731 Eh
Thermal correction to Gibbs Free Energy 0.000651 Eh
Sum of electronic and zero-point Energies -2180.369382 Eh
Sum of electronic and thermal Energies -2180.358740 Eh
Sum of electronic and thermal Enthalpies -2180.357796 Eh
Sum of electronic and thermal Free Energies -2180.407877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5296 -3.0654 0.0017 3.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6847 -96.5696 -87.7341 -5.4527 0.0025 0.0039

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