GENERAL INFO

Title: 000230088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl3O3
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: -1760.56877016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4749 1.8191 1.4657 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8500 -83.3830 -78.4046 -3.2742 -2.4078 -2.4435

JOB |

Energies

Energy Value Units
SCF Done: -1760.56873484 Eh
Zero-point correction 0.091400 Eh
Thermal correction to Energy 0.102901 Eh
Thermal correction to Enthalpy 0.103845 Eh
Thermal correction to Gibbs Free Energy 0.051994 Eh
Sum of electronic and zero-point Energies -1760.477335 Eh
Sum of electronic and thermal Energies -1760.465834 Eh
Sum of electronic and thermal Enthalpies -1760.464889 Eh
Sum of electronic and thermal Free Energies -1760.516741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5170 0.1247 2.3056 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0155 -78.2311 -83.9660 -0.2466 -5.1039 -2.5069

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