GENERAL INFO

Title: 000180286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 O 1
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: -2414.52500235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6810 0.3569 -0.9140 1.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4078 -121.7089 -135.0483 14.1214 -6.2575 -5.6819

JOB |

Energies

Energy Value Units
SCF Done: -2414.52502061 Eh
Zero-point correction 0.170497 Eh
Thermal correction to Energy 0.187804 Eh
Thermal correction to Enthalpy 0.188749 Eh
Thermal correction to Gibbs Free Energy 0.123031 Eh
Sum of electronic and zero-point Energies -2414.354524 Eh
Sum of electronic and thermal Energies -2414.337216 Eh
Sum of electronic and thermal Enthalpies -2414.336272 Eh
Sum of electronic and thermal Free Energies -2414.401989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 0.4012 0.9063 1.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9369 -119.9083 -135.3414 -12.4550 -6.0461 5.9440

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