GENERAL INFO

Title: 000016742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 3 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: -1644.94126274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.3520 0.0243 0.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1533 -70.1824 -65.3091 0.6834 -0.4455 -0.0408

JOB |

Energies

Energy Value Units
SCF Done: -1644.94124896 Eh
Zero-point correction 0.036910 Eh
Thermal correction to Energy 0.045406 Eh
Thermal correction to Enthalpy 0.046350 Eh
Thermal correction to Gibbs Free Energy 0.001298 Eh
Sum of electronic and zero-point Energies -1644.904339 Eh
Sum of electronic and thermal Energies -1644.895843 Eh
Sum of electronic and thermal Enthalpies -1644.894899 Eh
Sum of electronic and thermal Free Energies -1644.939951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6201 -0.2201 -0.0105 0.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0032 -69.9244 -65.3335 -2.2114 0.0144 -0.0667

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