GENERAL INFO

Title: 000038875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24670
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: -2300.14659238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4327 0.6415 -2.6350 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4711 -123.0998 -116.7092 5.8538 10.9970 0.7328

JOB |

Energies

Energy Value Units
SCF Done: -2300.14660524 Eh
Zero-point correction 0.139336 Eh
Thermal correction to Energy 0.153751 Eh
Thermal correction to Enthalpy 0.154695 Eh
Thermal correction to Gibbs Free Energy 0.095498 Eh
Sum of electronic and zero-point Energies -2300.007269 Eh
Sum of electronic and thermal Energies -2299.992854 Eh
Sum of electronic and thermal Enthalpies -2299.991910 Eh
Sum of electronic and thermal Free Energies -2300.051107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7734 -0.8085 2.5081 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6017 -117.0586 -117.1515 -10.9971 5.3716 -5.5497

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