GENERAL INFO

Title: 000003035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -2377.42682216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0971 0.0000 0.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2693 -143.3142 -115.7779 0.0424 0.0074 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -2377.42682187 Eh
Zero-point correction 0.171674 Eh
Thermal correction to Energy 0.186762 Eh
Thermal correction to Enthalpy 0.187706 Eh
Thermal correction to Gibbs Free Energy 0.126818 Eh
Sum of electronic and zero-point Energies -2377.255148 Eh
Sum of electronic and thermal Energies -2377.240060 Eh
Sum of electronic and thermal Enthalpies -2377.239116 Eh
Sum of electronic and thermal Free Energies -2377.300004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0971 0.0000 0.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2697 -143.2858 -115.7779 0.0282 -0.0075 0.0021

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