GENERAL INFO

Title: 000086872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 4 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: -2068.40457391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 -2.2127 0.0227 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0497 -74.4748 -78.8521 1.9775 0.0593 -0.0558

JOB |

Energies

Energy Value Units
SCF Done: -2068.40455522 Eh
Zero-point correction 0.049809 Eh
Thermal correction to Energy 0.060036 Eh
Thermal correction to Enthalpy 0.060980 Eh
Thermal correction to Gibbs Free Energy 0.011806 Eh
Sum of electronic and zero-point Energies -2068.354746 Eh
Sum of electronic and thermal Energies -2068.344520 Eh
Sum of electronic and thermal Enthalpies -2068.343575 Eh
Sum of electronic and thermal Free Energies -2068.392749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 2.0550 -0.0067 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4508 -73.3167 -78.8526 -0.0417 -0.0024 0.0037

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