GENERAL INFO

Title: 000257459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3O2
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: -2030.30953503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2058 2.1018 -2.2763 3.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1401 -131.6991 -117.4282 0.3053 11.9325 9.2553

JOB |

Energies

Energy Value Units
SCF Done: -2030.30959767 Eh
Zero-point correction 0.184369 Eh
Thermal correction to Energy 0.201081 Eh
Thermal correction to Enthalpy 0.202025 Eh
Thermal correction to Gibbs Free Energy 0.137950 Eh
Sum of electronic and zero-point Energies -2030.125229 Eh
Sum of electronic and thermal Energies -2030.108516 Eh
Sum of electronic and thermal Enthalpies -2030.107572 Eh
Sum of electronic and thermal Free Energies -2030.171648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4990 -2.9986 1.7962 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2459 -131.6687 -110.7564 2.9645 -9.1496 0.4216

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