GENERAL INFO

Title: 000230810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl5
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: -2759.47112310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4125 1.3197 0.6897 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3138 -132.7380 -127.2689 2.2499 1.6184 4.8138

JOB |

Energies

Energy Value Units
SCF Done: -2759.47108786 Eh
Zero-point correction 0.129290 Eh
Thermal correction to Energy 0.145397 Eh
Thermal correction to Enthalpy 0.146341 Eh
Thermal correction to Gibbs Free Energy 0.082578 Eh
Sum of electronic and zero-point Energies -2759.341798 Eh
Sum of electronic and thermal Energies -2759.325691 Eh
Sum of electronic and thermal Enthalpies -2759.324747 Eh
Sum of electronic and thermal Free Energies -2759.388510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4659 1.3964 -0.0763 2.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2146 -128.4246 -131.4297 -4.1817 1.3808 -5.3792

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