GENERAL INFO

Title: 000093324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -2149.34946551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0638 -1.4988 2.9271 3.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8913 -106.0970 -90.3967 7.3311 -1.2716 -1.0749

JOB |

Energies

Energy Value Units
SCF Done: -2149.34940320 Eh
Zero-point correction 0.154146 Eh
Thermal correction to Energy 0.167776 Eh
Thermal correction to Enthalpy 0.168721 Eh
Thermal correction to Gibbs Free Energy 0.109495 Eh
Sum of electronic and zero-point Energies -2149.195257 Eh
Sum of electronic and thermal Energies -2149.181627 Eh
Sum of electronic and thermal Enthalpies -2149.180683 Eh
Sum of electronic and thermal Free Energies -2149.239908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 1.2574 -3.0283 3.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0185 -102.9955 -90.0695 -9.1673 1.7578 -0.1799

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