GENERAL INFO

Title: 000027641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -2643.16356899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 -0.3353 -1.6296 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0250 -111.8187 -110.7051 1.8330 3.8004 0.4235

JOB |

Energies

Energy Value Units
SCF Done: -2643.16356943 Eh
Zero-point correction 0.082054 Eh
Thermal correction to Energy 0.095715 Eh
Thermal correction to Enthalpy 0.096659 Eh
Thermal correction to Gibbs Free Energy 0.039434 Eh
Sum of electronic and zero-point Energies -2643.081515 Eh
Sum of electronic and thermal Energies -2643.067855 Eh
Sum of electronic and thermal Enthalpies -2643.066911 Eh
Sum of electronic and thermal Free Energies -2643.124135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6055 0.2362 -1.5480 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4789 -111.8857 -110.9603 -1.5739 3.6726 -0.3652

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