GENERAL INFO

Title: 000226386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl3O5
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: -2258.13122957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6064 1.8115 1.5669 6.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5760 -133.7306 -147.8686 -3.4704 7.0863 -2.7801

JOB |

Energies

Energy Value Units
SCF Done: -2258.13124882 Eh
Zero-point correction 0.238325 Eh
Thermal correction to Energy 0.261203 Eh
Thermal correction to Enthalpy 0.262147 Eh
Thermal correction to Gibbs Free Energy 0.182915 Eh
Sum of electronic and zero-point Energies -2257.892924 Eh
Sum of electronic and thermal Energies -2257.870046 Eh
Sum of electronic and thermal Enthalpies -2257.869102 Eh
Sum of electronic and thermal Free Energies -2257.948334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9827 -0.0063 -1.1711 6.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3438 -136.2507 -145.1094 5.1455 0.3731 -8.1551

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