GENERAL INFO

Title: 000292525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2Cl3NO2
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: -1700.14016084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3350 0.6018 -0.0182 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6390 -71.7110 -71.1067 1.8015 -0.3021 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -1700.14016899 Eh
Zero-point correction 0.052078 Eh
Thermal correction to Energy 0.061723 Eh
Thermal correction to Enthalpy 0.062667 Eh
Thermal correction to Gibbs Free Energy 0.014918 Eh
Sum of electronic and zero-point Energies -1700.088091 Eh
Sum of electronic and thermal Energies -1700.078446 Eh
Sum of electronic and thermal Enthalpies -1700.077502 Eh
Sum of electronic and thermal Free Energies -1700.125251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3322 0.6129 0.0027 2.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6062 -71.7853 -71.0959 -2.3580 -0.0100 0.0035

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