GENERAL INFO

Title: 000091728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58883
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: -2759.51731620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6993 0.0024 -3.1097 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2526 -132.9394 -129.1267 -0.0066 8.5643 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -2759.51730478 Eh
Zero-point correction 0.129606 Eh
Thermal correction to Energy 0.144444 Eh
Thermal correction to Enthalpy 0.145388 Eh
Thermal correction to Gibbs Free Energy 0.085685 Eh
Sum of electronic and zero-point Energies -2759.387699 Eh
Sum of electronic and thermal Energies -2759.372861 Eh
Sum of electronic and thermal Enthalpies -2759.371917 Eh
Sum of electronic and thermal Free Energies -2759.431620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4707 -0.0015 3.2942 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9622 -132.9397 -126.0273 0.0046 -9.6729 -0.0038

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