GENERAL INFO

Title: 000051822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.51880907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7784 0.0042 -2.1475 4.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3950 -134.4835 -129.2937 -0.0120 3.9628 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -2759.51879809 Eh
Zero-point correction 0.129595 Eh
Thermal correction to Energy 0.145357 Eh
Thermal correction to Enthalpy 0.146301 Eh
Thermal correction to Gibbs Free Energy 0.083421 Eh
Sum of electronic and zero-point Energies -2759.389203 Eh
Sum of electronic and thermal Energies -2759.373441 Eh
Sum of electronic and thermal Enthalpies -2759.372497 Eh
Sum of electronic and thermal Free Energies -2759.435377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8390 0.0040 -2.0375 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6745 -134.4833 -128.3266 -0.0065 2.7391 -0.0134

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