GENERAL INFO

Title: 000186835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 O 1
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: -2834.66567071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2324 -0.7712 0.2786 0.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3149 -142.5481 -139.8077 7.1187 -8.5982 -0.2494

JOB |

Energies

Energy Value Units
SCF Done: -2834.66569056 Eh
Zero-point correction 0.133343 Eh
Thermal correction to Energy 0.150282 Eh
Thermal correction to Enthalpy 0.151226 Eh
Thermal correction to Gibbs Free Energy 0.086186 Eh
Sum of electronic and zero-point Energies -2834.532348 Eh
Sum of electronic and thermal Energies -2834.515409 Eh
Sum of electronic and thermal Enthalpies -2834.514464 Eh
Sum of electronic and thermal Free Energies -2834.579504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 0.7908 -0.2889 0.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1552 -138.1936 -141.2563 12.8875 1.5246 1.4690

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