GENERAL INFO

Title: 000066603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -2219.69401329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1804 -91.1826 -96.7691 -11.0899 0.0008 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2219.69400727 Eh
Zero-point correction 0.067671 Eh
Thermal correction to Energy 0.079545 Eh
Thermal correction to Enthalpy 0.080489 Eh
Thermal correction to Gibbs Free Energy 0.028781 Eh
Sum of electronic and zero-point Energies -2219.626336 Eh
Sum of electronic and thermal Energies -2219.614463 Eh
Sum of electronic and thermal Enthalpies -2219.613518 Eh
Sum of electronic and thermal Free Energies -2219.665226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0415 -91.3213 -96.7691 11.1263 -0.0008 0.0007

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