GENERAL INFO

Title: 000245638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3O2
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: -2069.55468551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5155 2.6150 -0.2677 4.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3080 -137.7550 -121.7981 -8.3586 -8.8689 3.7066

JOB |

Energies

Energy Value Units
SCF Done: -2069.55468612 Eh
Zero-point correction 0.212872 Eh
Thermal correction to Energy 0.230355 Eh
Thermal correction to Enthalpy 0.231299 Eh
Thermal correction to Gibbs Free Energy 0.166814 Eh
Sum of electronic and zero-point Energies -2069.341814 Eh
Sum of electronic and thermal Energies -2069.324331 Eh
Sum of electronic and thermal Enthalpies -2069.323387 Eh
Sum of electronic and thermal Free Energies -2069.387872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5037 -2.6191 0.3636 4.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1923 -134.8258 -122.1371 10.4119 8.4082 3.4448

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