GENERAL INFO

Title: 000016494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -2108.65961716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8072 -1.2879 -0.0292 4.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0155 -87.4331 -94.0079 0.7086 0.0504 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -2108.65965638 Eh
Zero-point correction 0.088020 Eh
Thermal correction to Energy 0.098645 Eh
Thermal correction to Enthalpy 0.099589 Eh
Thermal correction to Gibbs Free Energy 0.050401 Eh
Sum of electronic and zero-point Energies -2108.571636 Eh
Sum of electronic and thermal Energies -2108.561011 Eh
Sum of electronic and thermal Enthalpies -2108.560067 Eh
Sum of electronic and thermal Free Energies -2108.609255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4401 2.0789 -0.0027 4.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6285 -86.0285 -94.0090 2.9327 0.0047 0.0019

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