GENERAL INFO

Title: 000000728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -2531.19167698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9262 0.4149 0.7966 1.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4482 -99.0319 -100.5343 -0.1990 -1.4131 -3.6522

JOB |

Energies

Energy Value Units
SCF Done: -2531.19168186 Eh
Zero-point correction 0.096752 Eh
Thermal correction to Energy 0.108417 Eh
Thermal correction to Enthalpy 0.109361 Eh
Thermal correction to Gibbs Free Energy 0.056890 Eh
Sum of electronic and zero-point Energies -2531.094930 Eh
Sum of electronic and thermal Energies -2531.083265 Eh
Sum of electronic and thermal Enthalpies -2531.082321 Eh
Sum of electronic and thermal Free Energies -2531.134792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9142 -0.4849 -0.7705 1.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4029 -99.8230 -99.6346 0.5039 1.2652 -3.7251

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