GENERAL INFO

Title: 000259382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160246
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: -1724.69400321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3460 -0.8883 -2.6998 3.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6497 -85.4293 -78.8559 5.4143 0.6928 0.2794

JOB |

Energies

Energy Value Units
SCF Done: -1724.69396540 Eh
Zero-point correction 0.116949 Eh
Thermal correction to Energy 0.128458 Eh
Thermal correction to Enthalpy 0.129402 Eh
Thermal correction to Gibbs Free Energy 0.077704 Eh
Sum of electronic and zero-point Energies -1724.577017 Eh
Sum of electronic and thermal Energies -1724.565507 Eh
Sum of electronic and thermal Enthalpies -1724.564563 Eh
Sum of electronic and thermal Free Energies -1724.616262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -1.7360 -2.6221 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2765 -76.8558 -79.0688 0.0156 -0.0037 1.2923

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