GENERAL INFO

Title: 000220006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl3O
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: -1611.47764778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6542 -0.9230 1.2723 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6485 -74.6614 -62.8786 -1.9854 -2.0452 -3.0721

JOB |

Energies

Energy Value Units
SCF Done: -1611.47764695 Eh
Zero-point correction 0.107124 Eh
Thermal correction to Energy 0.116757 Eh
Thermal correction to Enthalpy 0.117701 Eh
Thermal correction to Gibbs Free Energy 0.070779 Eh
Sum of electronic and zero-point Energies -1611.370523 Eh
Sum of electronic and thermal Energies -1611.360890 Eh
Sum of electronic and thermal Enthalpies -1611.359946 Eh
Sum of electronic and thermal Free Energies -1611.406868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6812 -0.7131 1.3681 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3902 -75.1535 -62.3555 -2.5276 -1.7984 -2.1639

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