GENERAL INFO

Title: 000254506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl5O3
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: -2910.02075220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3277 0.5287 -1.5776 3.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4542 -143.0029 -139.6035 -6.5527 -1.0806 -0.3682

JOB |

Energies

Energy Value Units
SCF Done: -2910.02074802 Eh
Zero-point correction 0.151340 Eh
Thermal correction to Energy 0.170079 Eh
Thermal correction to Enthalpy 0.171024 Eh
Thermal correction to Gibbs Free Energy 0.099241 Eh
Sum of electronic and zero-point Energies -2909.869408 Eh
Sum of electronic and thermal Energies -2909.850669 Eh
Sum of electronic and thermal Enthalpies -2909.849724 Eh
Sum of electronic and thermal Free Energies -2909.921507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 -1.0656 1.3593 3.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6815 -139.6524 -140.3913 6.6382 3.8600 -1.0756

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