GENERAL INFO

Title: 000004211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -2378.65186392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4578 2.5274 1.9406 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8910 -140.0765 -122.5280 -11.1270 -1.7603 -1.2586

JOB |

Energies

Energy Value Units
SCF Done: -2378.65190610 Eh
Zero-point correction 0.196116 Eh
Thermal correction to Energy 0.212997 Eh
Thermal correction to Enthalpy 0.213941 Eh
Thermal correction to Gibbs Free Energy 0.147952 Eh
Sum of electronic and zero-point Energies -2378.455790 Eh
Sum of electronic and thermal Energies -2378.438909 Eh
Sum of electronic and thermal Enthalpies -2378.437965 Eh
Sum of electronic and thermal Free Energies -2378.503954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8810 -2.5325 -2.2560 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9830 -134.4305 -121.9136 10.7809 2.1001 -0.7006

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