GENERAL INFO

Title: 000259268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3O
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: -1952.78968646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6930 3.3551 0.0000 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8775 -115.8576 -119.4432 5.7385 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1952.78968845 Eh
Zero-point correction 0.137290 Eh
Thermal correction to Energy 0.151016 Eh
Thermal correction to Enthalpy 0.151960 Eh
Thermal correction to Gibbs Free Energy 0.095505 Eh
Sum of electronic and zero-point Energies -1952.652398 Eh
Sum of electronic and thermal Energies -1952.638673 Eh
Sum of electronic and thermal Enthalpies -1952.637729 Eh
Sum of electronic and thermal Free Energies -1952.694183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6097 -3.3713 0.0000 3.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8504 -116.1309 -119.4430 -6.2187 0.0001 0.0008

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