GENERAL INFO

Title: 000260763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl3O2
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: -2029.12075239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0596 -0.3919 0.9030 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7316 -125.1494 -123.7309 1.5632 -3.3244 -0.8838

JOB |

Energies

Energy Value Units
SCF Done: -2029.12077539 Eh
Zero-point correction 0.162118 Eh
Thermal correction to Energy 0.178206 Eh
Thermal correction to Enthalpy 0.179150 Eh
Thermal correction to Gibbs Free Energy 0.114846 Eh
Sum of electronic and zero-point Energies -2028.958657 Eh
Sum of electronic and thermal Energies -2028.942570 Eh
Sum of electronic and thermal Enthalpies -2028.941625 Eh
Sum of electronic and thermal Free Energies -2029.005929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0371 0.0245 -1.0292 2.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2398 -125.5627 -123.2404 -0.0996 4.1515 -0.1437

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