GENERAL INFO

Title: 000244215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3O
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: -2031.26155106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 1.9547 0.9260 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2397 -137.3219 -133.0448 -8.6249 -7.8363 2.5042

JOB |

Energies

Energy Value Units
SCF Done: -2031.26155298 Eh
Zero-point correction 0.191175 Eh
Thermal correction to Energy 0.208417 Eh
Thermal correction to Enthalpy 0.209361 Eh
Thermal correction to Gibbs Free Energy 0.142536 Eh
Sum of electronic and zero-point Energies -2031.070378 Eh
Sum of electronic and thermal Energies -2031.053136 Eh
Sum of electronic and thermal Enthalpies -2031.052192 Eh
Sum of electronic and thermal Free Energies -2031.119017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5775 1.7864 -1.1860 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8188 -137.5584 -132.7244 8.1807 -8.8067 -1.9428

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