GENERAL INFO

Title: 000242706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Cl3O2
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: -1920.91257848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9012 -0.0956 -0.0092 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9322 -117.8602 -109.9887 3.0768 -0.0204 -0.2860

JOB |

Energies

Energy Value Units
SCF Done: -1920.91257431 Eh
Zero-point correction 0.254165 Eh
Thermal correction to Energy 0.273390 Eh
Thermal correction to Enthalpy 0.274334 Eh
Thermal correction to Gibbs Free Energy 0.201982 Eh
Sum of electronic and zero-point Energies -1920.658409 Eh
Sum of electronic and thermal Energies -1920.639185 Eh
Sum of electronic and thermal Enthalpies -1920.638241 Eh
Sum of electronic and thermal Free Energies -1920.710592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8970 -0.2007 0.0286 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5726 -118.0982 -109.9831 -3.7121 0.0531 0.2000

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