GENERAL INFO

Title: 000087063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 4 O 2
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: -2105.53515181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1640 0.9548 0.0001 1.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0486 -80.8529 -76.8289 3.6463 -0.0020 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2105.53516817 Eh
Zero-point correction 0.049980 Eh
Thermal correction to Energy 0.060273 Eh
Thermal correction to Enthalpy 0.061217 Eh
Thermal correction to Gibbs Free Energy 0.010486 Eh
Sum of electronic and zero-point Energies -2105.485188 Eh
Sum of electronic and thermal Energies -2105.474895 Eh
Sum of electronic and thermal Enthalpies -2105.473951 Eh
Sum of electronic and thermal Free Energies -2105.524682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2518 0.8371 0.0001 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9455 -81.2748 -76.8289 4.2124 -0.0018 0.0022

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