GENERAL INFO

Title: 000242387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl3O2
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: -1801.96821174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6601 -0.3302 -0.6182 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4960 -93.5684 -90.7409 1.9544 -1.7626 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -1801.96823305 Eh
Zero-point correction 0.150327 Eh
Thermal correction to Energy 0.162465 Eh
Thermal correction to Enthalpy 0.163409 Eh
Thermal correction to Gibbs Free Energy 0.109560 Eh
Sum of electronic and zero-point Energies -1801.817906 Eh
Sum of electronic and thermal Energies -1801.805768 Eh
Sum of electronic and thermal Enthalpies -1801.804824 Eh
Sum of electronic and thermal Free Energies -1801.858673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6756 0.5812 -0.1928 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0336 -95.5176 -89.6560 1.8298 1.7166 -2.1168

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