GENERAL INFO

Title: 000242322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl3O
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: -2032.47827623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 -3.1810 0.3922 3.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0737 -132.0315 -124.8700 8.8522 5.3382 1.0977

JOB |

Energies

Energy Value Units
SCF Done: -2032.47820246 Eh
Zero-point correction 0.214975 Eh
Thermal correction to Energy 0.232484 Eh
Thermal correction to Enthalpy 0.233428 Eh
Thermal correction to Gibbs Free Energy 0.165994 Eh
Sum of electronic and zero-point Energies -2032.263227 Eh
Sum of electronic and thermal Energies -2032.245719 Eh
Sum of electronic and thermal Enthalpies -2032.244775 Eh
Sum of electronic and thermal Free Energies -2032.312208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1580 3.0247 -1.1853 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6906 -129.5268 -125.5065 -9.8289 -1.9906 3.1636

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