GENERAL INFO

Title: 000081884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52657
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: -2147.93327076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0057 -2.9032 2.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0051 -104.3487 -87.6131 0.0005 -0.0001 0.0344

JOB |

Energies

Energy Value Units
SCF Done: -2147.93327076 Eh
Zero-point correction 0.116745 Eh
Thermal correction to Energy 0.128927 Eh
Thermal correction to Enthalpy 0.129871 Eh
Thermal correction to Gibbs Free Energy 0.074260 Eh
Sum of electronic and zero-point Energies -2147.816526 Eh
Sum of electronic and thermal Energies -2147.804344 Eh
Sum of electronic and thermal Enthalpies -2147.803400 Eh
Sum of electronic and thermal Free Energies -2147.859011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 2.9032 2.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0051 -104.3488 -86.6421 -0.0005 0.0000 -0.0003

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