GENERAL INFO

Title: 000019869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 O 3
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: -1260.73814164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4493 0.0148 -0.0093 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6973 -63.7161 -58.2683 -0.0377 0.0265 -0.8267

JOB |

Energies

Energy Value Units
SCF Done: -1260.73815920 Eh
Zero-point correction 0.052295 Eh
Thermal correction to Energy 0.059581 Eh
Thermal correction to Enthalpy 0.060525 Eh
Thermal correction to Gibbs Free Energy 0.018986 Eh
Sum of electronic and zero-point Energies -1260.685864 Eh
Sum of electronic and thermal Energies -1260.678578 Eh
Sum of electronic and thermal Enthalpies -1260.677634 Eh
Sum of electronic and thermal Free Energies -1260.719174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -3.4495 0.0081 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4669 -66.2168 -58.5167 -0.0528 -1.4055 0.0280

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