GENERAL INFO

Title: 000229471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl7O2
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: -3907.06585523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0629 0.9515 -0.5078 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9276 -187.9625 -183.5629 8.6254 -3.1211 -1.9657

JOB |

Energies

Energy Value Units
SCF Done: -3907.06585962 Eh
Zero-point correction 0.174041 Eh
Thermal correction to Energy 0.196895 Eh
Thermal correction to Enthalpy 0.197839 Eh
Thermal correction to Gibbs Free Energy 0.118807 Eh
Sum of electronic and zero-point Energies -3906.891819 Eh
Sum of electronic and thermal Energies -3906.868965 Eh
Sum of electronic and thermal Enthalpies -3906.868021 Eh
Sum of electronic and thermal Free Energies -3906.947053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0581 0.9822 -0.4880 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7845 -187.3691 -183.6615 9.6587 -2.8423 -2.0636

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