GENERAL INFO

Title: 000177947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104865
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: -2834.66272630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6122 0.5231 -1.3740 2.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5966 -141.5081 -132.9786 8.5130 5.5142 0.5793

JOB |

Energies

Energy Value Units
SCF Done: -2834.66273234 Eh
Zero-point correction 0.133199 Eh
Thermal correction to Energy 0.149265 Eh
Thermal correction to Enthalpy 0.150209 Eh
Thermal correction to Gibbs Free Energy 0.087959 Eh
Sum of electronic and zero-point Energies -2834.529533 Eh
Sum of electronic and thermal Energies -2834.513467 Eh
Sum of electronic and thermal Enthalpies -2834.512523 Eh
Sum of electronic and thermal Free Energies -2834.574774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6588 -0.5189 -1.3192 2.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3685 -141.8974 -132.3679 8.3360 -4.9969 -0.6940

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