GENERAL INFO

Title: 000029560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -1724.67829901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3403 -0.4883 -1.8130 2.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6979 -75.5357 -82.9110 -5.9390 4.8044 1.7746

JOB |

Energies

Energy Value Units
SCF Done: -1724.67832944 Eh
Zero-point correction 0.114053 Eh
Thermal correction to Energy 0.126393 Eh
Thermal correction to Enthalpy 0.127337 Eh
Thermal correction to Gibbs Free Energy 0.073542 Eh
Sum of electronic and zero-point Energies -1724.564277 Eh
Sum of electronic and thermal Energies -1724.551936 Eh
Sum of electronic and thermal Enthalpies -1724.550992 Eh
Sum of electronic and thermal Free Energies -1724.604788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 1.3502 1.3999 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4391 -75.8506 -83.6076 3.0678 -7.3036 -0.5632

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