GENERAL INFO

Title: 000024023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -2339.40318740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 1.0472 0.1695 1.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2359 -129.0809 -123.9190 0.9262 -5.9243 -0.7110

JOB |

Energies

Energy Value Units
SCF Done: -2339.40322021 Eh
Zero-point correction 0.167270 Eh
Thermal correction to Energy 0.182930 Eh
Thermal correction to Enthalpy 0.183874 Eh
Thermal correction to Gibbs Free Energy 0.121401 Eh
Sum of electronic and zero-point Energies -2339.235950 Eh
Sum of electronic and thermal Energies -2339.220291 Eh
Sum of electronic and thermal Enthalpies -2339.219346 Eh
Sum of electronic and thermal Free Energies -2339.281820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -1.0609 -0.0102 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2306 -129.0116 -123.8279 0.0627 5.9999 -0.0254

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