GENERAL INFO

Title: 000185401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 3 O 1
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: -1569.74191236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 -0.5805 -1.6818 1.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4493 -64.6044 -57.7180 -0.7726 -0.6277 -2.7963

JOB |

Energies

Energy Value Units
SCF Done: -1569.74194351 Eh
Zero-point correction 0.031821 Eh
Thermal correction to Energy 0.039353 Eh
Thermal correction to Enthalpy 0.040297 Eh
Thermal correction to Gibbs Free Energy -0.001992 Eh
Sum of electronic and zero-point Energies -1569.710122 Eh
Sum of electronic and thermal Energies -1569.702591 Eh
Sum of electronic and thermal Enthalpies -1569.701647 Eh
Sum of electronic and thermal Free Energies -1569.743936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0597 0.1052 -1.7752 1.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2895 -61.7007 -61.1860 -0.6201 -0.2430 -5.0023

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