GENERAL INFO

Title: 000292999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl8
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: -4216.15404232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 -2.3624 -0.0447 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6410 -180.4611 -180.1556 -0.1738 10.7745 0.0638

JOB |

Energies

Energy Value Units
SCF Done: -4216.15400006 Eh
Zero-point correction 0.155462 Eh
Thermal correction to Energy 0.178649 Eh
Thermal correction to Enthalpy 0.179593 Eh
Thermal correction to Gibbs Free Energy 0.099901 Eh
Sum of electronic and zero-point Energies -4215.998539 Eh
Sum of electronic and thermal Energies -4215.975351 Eh
Sum of electronic and thermal Enthalpies -4215.974407 Eh
Sum of electronic and thermal Free Energies -4216.054099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3626 -0.0009 2.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9551 -179.8282 -178.8402 -0.0037 -10.8489 -0.0008

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