GENERAL INFO

Title: 000038879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2300.14601302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0181 2.4032 -0.3168 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1093 -118.0914 -116.4838 9.2383 7.2380 3.4303

JOB |

Energies

Energy Value Units
SCF Done: -2300.14597968 Eh
Zero-point correction 0.139602 Eh
Thermal correction to Energy 0.153894 Eh
Thermal correction to Enthalpy 0.154838 Eh
Thermal correction to Gibbs Free Energy 0.096135 Eh
Sum of electronic and zero-point Energies -2300.006377 Eh
Sum of electronic and thermal Energies -2299.992086 Eh
Sum of electronic and thermal Enthalpies -2299.991142 Eh
Sum of electronic and thermal Free Energies -2300.049844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7453 1.8644 -1.8507 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8409 -109.9807 -120.4654 9.7835 -1.2827 0.5471

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