GENERAL INFO

Title: 000036186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23955
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: -2300.14782285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4778 0.5079 1.2683 2.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0272 -123.1220 -116.0376 5.9740 -5.1690 -0.2861

JOB |

Energies

Energy Value Units
SCF Done: -2300.14780574 Eh
Zero-point correction 0.139155 Eh
Thermal correction to Energy 0.152744 Eh
Thermal correction to Enthalpy 0.153688 Eh
Thermal correction to Gibbs Free Energy 0.097009 Eh
Sum of electronic and zero-point Energies -2300.008651 Eh
Sum of electronic and thermal Energies -2299.995062 Eh
Sum of electronic and thermal Enthalpies -2299.994118 Eh
Sum of electronic and thermal Free Energies -2300.050797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4964 0.6692 -1.1519 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5681 -122.6655 -115.4281 -5.8952 -4.6823 0.1185

Report data Creative Commons License
This HTML file Creative Commons License