GENERAL INFO

Title: 000292523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl3O3
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: -1837.85818790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6067 -0.0248 -0.1457 1.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0076 -84.3673 -99.7480 4.1542 6.8282 0.9557

JOB |

Energies

Energy Value Units
SCF Done: -1837.85809526 Eh
Zero-point correction 0.122272 Eh
Thermal correction to Energy 0.136022 Eh
Thermal correction to Enthalpy 0.136966 Eh
Thermal correction to Gibbs Free Energy 0.078703 Eh
Sum of electronic and zero-point Energies -1837.735823 Eh
Sum of electronic and thermal Energies -1837.722074 Eh
Sum of electronic and thermal Enthalpies -1837.721129 Eh
Sum of electronic and thermal Free Energies -1837.779392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6032 -0.0322 -0.1825 1.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0129 -85.3502 -98.2916 2.1148 7.9089 4.2701

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