GENERAL INFO

Title: 000230955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl3O2
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: -2068.37234026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8010 0.0797 1.2073 3.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3585 -133.2345 -126.8040 0.8527 4.5973 0.4858

JOB |

Energies

Energy Value Units
SCF Done: -2068.37233093 Eh
Zero-point correction 0.189505 Eh
Thermal correction to Energy 0.207151 Eh
Thermal correction to Enthalpy 0.208095 Eh
Thermal correction to Gibbs Free Energy 0.140752 Eh
Sum of electronic and zero-point Energies -2068.182826 Eh
Sum of electronic and thermal Energies -2068.165180 Eh
Sum of electronic and thermal Enthalpies -2068.164236 Eh
Sum of electronic and thermal Free Energies -2068.231579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8156 1.1629 -0.0135 3.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3524 -126.8277 -133.2718 -4.2321 -0.0468 -0.1777

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