GENERAL INFO

Title: 000242389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O3
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: -1917.53382454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3141 2.0100 -0.7257 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1279 -99.6499 -109.0150 -7.0766 -3.0353 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -1917.53388009 Eh
Zero-point correction 0.202296 Eh
Thermal correction to Energy 0.219703 Eh
Thermal correction to Enthalpy 0.220647 Eh
Thermal correction to Gibbs Free Energy 0.152698 Eh
Sum of electronic and zero-point Energies -1917.331584 Eh
Sum of electronic and thermal Energies -1917.314177 Eh
Sum of electronic and thermal Enthalpies -1917.313233 Eh
Sum of electronic and thermal Free Energies -1917.381182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4860 1.7065 -1.2318 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4030 -95.8723 -108.9274 -5.5270 -1.6019 -0.4642

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