GENERAL INFO

Title: 000117576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 4
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: -2147.92906647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 -2.9755 -0.3729 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3069 -90.9363 -102.4655 1.0035 -2.1105 1.4705

JOB |

Energies

Energy Value Units
SCF Done: -2147.92912710 Eh
Zero-point correction 0.117279 Eh
Thermal correction to Energy 0.129237 Eh
Thermal correction to Enthalpy 0.130181 Eh
Thermal correction to Gibbs Free Energy 0.076756 Eh
Sum of electronic and zero-point Energies -2147.811848 Eh
Sum of electronic and thermal Energies -2147.799890 Eh
Sum of electronic and thermal Enthalpies -2147.798946 Eh
Sum of electronic and thermal Free Energies -2147.852371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.0043 -0.0085 3.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0628 -87.6680 -102.9409 -0.0031 2.1758 -0.0014

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