GENERAL INFO

Title: 000226500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Cl3O2
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: -1724.66093086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1982 1.2734 -1.0982 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0354 -75.9165 -83.4901 8.6557 -4.0316 1.2066

JOB |

Energies

Energy Value Units
SCF Done: -1724.66096342 Eh
Zero-point correction 0.113732 Eh
Thermal correction to Energy 0.125962 Eh
Thermal correction to Enthalpy 0.126906 Eh
Thermal correction to Gibbs Free Energy 0.073786 Eh
Sum of electronic and zero-point Energies -1724.547231 Eh
Sum of electronic and thermal Energies -1724.535002 Eh
Sum of electronic and thermal Enthalpies -1724.534058 Eh
Sum of electronic and thermal Free Energies -1724.587177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2821 -0.8234 1.3937 2.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6058 -76.5212 -83.9083 -7.3430 7.4303 -0.7263

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