GENERAL INFO

Title: 000263632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl3O2
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: -1762.67505670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2864 0.2799 1.1279 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0036 -82.2323 -88.5352 -0.0707 2.0433 1.7129

JOB |

Energies

Energy Value Units
SCF Done: -1762.67508411 Eh
Zero-point correction 0.120730 Eh
Thermal correction to Energy 0.133045 Eh
Thermal correction to Enthalpy 0.133989 Eh
Thermal correction to Gibbs Free Energy 0.079063 Eh
Sum of electronic and zero-point Energies -1762.554354 Eh
Sum of electronic and thermal Energies -1762.542039 Eh
Sum of electronic and thermal Enthalpies -1762.541095 Eh
Sum of electronic and thermal Free Energies -1762.596021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2463 1.2310 0.3169 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4383 -86.2854 -84.3860 2.8075 0.9479 -3.4654

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