GENERAL INFO

Title: 000043219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29411
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: -2834.64853973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 1.0305 1.4506 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9329 -142.7109 -134.8538 0.4052 -8.0556 -0.1531

JOB |

Energies

Energy Value Units
SCF Done: -2834.64855608 Eh
Zero-point correction 0.133125 Eh
Thermal correction to Energy 0.149934 Eh
Thermal correction to Enthalpy 0.150878 Eh
Thermal correction to Gibbs Free Energy 0.084918 Eh
Sum of electronic and zero-point Energies -2834.515431 Eh
Sum of electronic and thermal Energies -2834.498622 Eh
Sum of electronic and thermal Enthalpies -2834.497678 Eh
Sum of electronic and thermal Free Energies -2834.563638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0706 1.3323 -1.1773 1.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0120 -141.5610 -135.0602 1.4217 -7.9443 -2.4560

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