GENERAL INFO

Title: 000013434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 6
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: -3066.66764572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.5633 0.0002 2.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0723 -113.3919 -125.2320 -0.0002 0.0100 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3066.66764574 Eh
Zero-point correction 0.096124 Eh
Thermal correction to Energy 0.108967 Eh
Thermal correction to Enthalpy 0.109912 Eh
Thermal correction to Gibbs Free Energy 0.055733 Eh
Sum of electronic and zero-point Energies -3066.571521 Eh
Sum of electronic and thermal Energies -3066.558678 Eh
Sum of electronic and thermal Enthalpies -3066.557734 Eh
Sum of electronic and thermal Free Energies -3066.611912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5633 -0.0002 2.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0723 -111.9413 -125.2320 0.0004 -0.0126 0.0000

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