GENERAL INFO

Title: 000243728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147466
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: -1762.70935873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0445 -1.0695 -0.3205 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0250 -88.7496 -85.5871 3.0848 0.8113 -1.0585

JOB |

Energies

Energy Value Units
SCF Done: -1762.70934286 Eh
Zero-point correction 0.119648 Eh
Thermal correction to Energy 0.131821 Eh
Thermal correction to Enthalpy 0.132766 Eh
Thermal correction to Gibbs Free Energy 0.079376 Eh
Sum of electronic and zero-point Energies -1762.589695 Eh
Sum of electronic and thermal Energies -1762.577521 Eh
Sum of electronic and thermal Enthalpies -1762.576577 Eh
Sum of electronic and thermal Free Energies -1762.629967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0461 1.1122 -0.0047 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6801 -89.2896 -85.2655 3.6783 -0.0132 -0.0035

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