GENERAL INFO

Title: 000286117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl5O2
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: -2796.80866432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0144 0.5744 -1.9667 2.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3535 -133.9167 -123.8426 -5.2653 -6.3714 -3.1063

JOB |

Energies

Energy Value Units
SCF Done: -2796.80865072 Eh
Zero-point correction 0.142771 Eh
Thermal correction to Energy 0.159482 Eh
Thermal correction to Enthalpy 0.160426 Eh
Thermal correction to Gibbs Free Energy 0.096679 Eh
Sum of electronic and zero-point Energies -2796.665880 Eh
Sum of electronic and thermal Energies -2796.649169 Eh
Sum of electronic and thermal Enthalpies -2796.648224 Eh
Sum of electronic and thermal Free Energies -2796.711972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8688 -0.7313 -2.0555 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1099 -133.0835 -123.7180 -6.1533 5.2213 3.5243

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