GENERAL INFO

Title: 000170861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1762.70583390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7269 -0.9295 -0.0001 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9601 -87.6125 -85.1879 -7.2560 0.0024 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1762.70584366 Eh
Zero-point correction 0.119483 Eh
Thermal correction to Energy 0.131476 Eh
Thermal correction to Enthalpy 0.132420 Eh
Thermal correction to Gibbs Free Energy 0.079712 Eh
Sum of electronic and zero-point Energies -1762.586361 Eh
Sum of electronic and thermal Energies -1762.574367 Eh
Sum of electronic and thermal Enthalpies -1762.573423 Eh
Sum of electronic and thermal Free Energies -1762.626132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 -0.9045 -0.0001 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3732 -88.0434 -85.1880 -7.5754 0.0012 -0.0004

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