GENERAL INFO

Title: 000011739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1646.14863455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8265 -0.9832 0.0002 2.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7097 -71.8627 -65.4517 2.2806 0.0003 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1646.14862020 Eh
Zero-point correction 0.058630 Eh
Thermal correction to Energy 0.068255 Eh
Thermal correction to Enthalpy 0.069199 Eh
Thermal correction to Gibbs Free Energy 0.021198 Eh
Sum of electronic and zero-point Energies -1646.089991 Eh
Sum of electronic and thermal Energies -1646.080365 Eh
Sum of electronic and thermal Enthalpies -1646.079421 Eh
Sum of electronic and thermal Free Energies -1646.127423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8550 -0.8972 0.0000 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1586 -72.2142 -65.4516 1.8686 0.0000 -0.0014

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