GENERAL INFO

Title: 000212986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Cl3O2
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: -1725.84620603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3691 -1.3811 -1.8776 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8111 -83.5377 -76.4979 0.6950 -1.6625 0.1968

JOB |

Energies

Energy Value Units
SCF Done: -1725.84620456 Eh
Zero-point correction 0.135979 Eh
Thermal correction to Energy 0.148504 Eh
Thermal correction to Enthalpy 0.149448 Eh
Thermal correction to Gibbs Free Energy 0.097067 Eh
Sum of electronic and zero-point Energies -1725.710225 Eh
Sum of electronic and thermal Energies -1725.697700 Eh
Sum of electronic and thermal Enthalpies -1725.696756 Eh
Sum of electronic and thermal Free Energies -1725.749138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 -1.2944 -1.9581 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6024 -83.3988 -76.3243 0.1130 -2.5279 -0.0026

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