GENERAL INFO

Title: 000093440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65159
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: -2759.51728558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 -1.0128 -1.7720 2.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2292 -134.3861 -128.2309 4.2402 -8.0188 -0.5547

JOB |

Energies

Energy Value Units
SCF Done: -2759.51724772 Eh
Zero-point correction 0.129413 Eh
Thermal correction to Energy 0.144325 Eh
Thermal correction to Enthalpy 0.145270 Eh
Thermal correction to Gibbs Free Energy 0.085487 Eh
Sum of electronic and zero-point Energies -2759.387835 Eh
Sum of electronic and thermal Energies -2759.372922 Eh
Sum of electronic and thermal Enthalpies -2759.371978 Eh
Sum of electronic and thermal Free Energies -2759.431761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 1.0364 1.7663 2.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3171 -133.9115 -126.7807 -3.7718 8.2360 -0.6634

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