GENERAL INFO

Title: 000015300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 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: -1533.88169310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5870 2.7859 -0.2102 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2537 -58.0206 -62.3986 2.2045 -1.2860 -0.3768

JOB |

Energies

Energy Value Units
SCF Done: -1533.88170171 Eh
Zero-point correction 0.056004 Eh
Thermal correction to Energy 0.063875 Eh
Thermal correction to Enthalpy 0.064819 Eh
Thermal correction to Gibbs Free Energy 0.021695 Eh
Sum of electronic and zero-point Energies -1533.825698 Eh
Sum of electronic and thermal Energies -1533.817826 Eh
Sum of electronic and thermal Enthalpies -1533.816882 Eh
Sum of electronic and thermal Free Energies -1533.860007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3368 -2.7567 0.6608 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6513 -56.6114 -61.8478 -1.9804 1.5239 -1.6319

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