GENERAL INFO

Title: 000021013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -2144.54836581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 -3.5273 -0.0008 3.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1866 -78.8339 -91.4338 3.3900 0.0020 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2144.54838297 Eh
Zero-point correction 0.063790 Eh
Thermal correction to Energy 0.074523 Eh
Thermal correction to Enthalpy 0.075467 Eh
Thermal correction to Gibbs Free Energy 0.026034 Eh
Sum of electronic and zero-point Energies -2144.484593 Eh
Sum of electronic and thermal Energies -2144.473860 Eh
Sum of electronic and thermal Enthalpies -2144.472916 Eh
Sum of electronic and thermal Free Energies -2144.522349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 -3.5078 -0.0015 3.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8633 -76.0367 -91.4340 -0.5369 0.0011 0.0048

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