GENERAL INFO

Title: 000055981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 8 Cl 10
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: -5517.86372705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.1193 0.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8648 -264.0303 -266.7650 -5.2442 0.0103 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -5517.86373338 Eh
Zero-point correction 0.239022 Eh
Thermal correction to Energy 0.271432 Eh
Thermal correction to Enthalpy 0.272376 Eh
Thermal correction to Gibbs Free Energy 0.168101 Eh
Sum of electronic and zero-point Energies -5517.624712 Eh
Sum of electronic and thermal Energies -5517.592302 Eh
Sum of electronic and thermal Enthalpies -5517.591358 Eh
Sum of electronic and thermal Free Energies -5517.695633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1193 0.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9793 -263.9159 -266.7647 -5.0325 -0.0005 -0.0008

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