GENERAL INFO

Title: 000232559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl3O2
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: -1763.90046815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0095 0.1741 0.1183 4.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4805 -89.5388 -84.7605 0.3949 2.3278 0.4068

JOB |

Energies

Energy Value Units
SCF Done: -1763.90046574 Eh
Zero-point correction 0.143450 Eh
Thermal correction to Energy 0.156019 Eh
Thermal correction to Enthalpy 0.156964 Eh
Thermal correction to Gibbs Free Energy 0.103637 Eh
Sum of electronic and zero-point Energies -1763.757015 Eh
Sum of electronic and thermal Energies -1763.744446 Eh
Sum of electronic and thermal Enthalpies -1763.743502 Eh
Sum of electronic and thermal Free Energies -1763.796828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0145 -0.0073 -0.0508 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7853 -89.4565 -84.7000 -0.6584 1.8689 -0.6494

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