GENERAL INFO

Title: 000254515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3O
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: -1955.15033930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0980 -0.0087 -1.3175 1.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8843 -122.0771 -114.0699 0.0138 -0.6689 0.1769

JOB |

Energies

Energy Value Units
SCF Done: -1955.15031677 Eh
Zero-point correction 0.180872 Eh
Thermal correction to Energy 0.196388 Eh
Thermal correction to Enthalpy 0.197332 Eh
Thermal correction to Gibbs Free Energy 0.133986 Eh
Sum of electronic and zero-point Energies -1954.969444 Eh
Sum of electronic and thermal Energies -1954.953929 Eh
Sum of electronic and thermal Enthalpies -1954.952985 Eh
Sum of electronic and thermal Free Energies -1955.016331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 0.0105 -1.3203 1.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8674 -122.0763 -114.2187 0.0168 1.2776 -0.1902

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