GENERAL INFO

Title: 000038015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25178
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: -2759.51970079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9861 -1.6089 -1.1908 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9528 -135.3721 -127.4819 7.0916 -5.1821 -0.4469

JOB |

Energies

Energy Value Units
SCF Done: -2759.51966482 Eh
Zero-point correction 0.129477 Eh
Thermal correction to Energy 0.144353 Eh
Thermal correction to Enthalpy 0.145298 Eh
Thermal correction to Gibbs Free Energy 0.085508 Eh
Sum of electronic and zero-point Energies -2759.390188 Eh
Sum of electronic and thermal Energies -2759.375311 Eh
Sum of electronic and thermal Enthalpies -2759.374367 Eh
Sum of electronic and thermal Free Energies -2759.434157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9163 1.8112 -1.0665 3.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2448 -133.9586 -126.9296 7.8089 4.6037 0.5726

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