GENERAL INFO

Title: 000260031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O3
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: -1991.25753080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 -3.1680 -0.4553 3.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8636 -125.0555 -108.1813 0.2076 -5.3722 -0.9832

JOB |

Energies

Energy Value Units
SCF Done: -1991.25745625 Eh
Zero-point correction 0.172327 Eh
Thermal correction to Energy 0.186517 Eh
Thermal correction to Enthalpy 0.187461 Eh
Thermal correction to Gibbs Free Energy 0.130853 Eh
Sum of electronic and zero-point Energies -1991.085129 Eh
Sum of electronic and thermal Energies -1991.070939 Eh
Sum of electronic and thermal Enthalpies -1991.069995 Eh
Sum of electronic and thermal Free Energies -1991.126603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 -3.3645 0.3749 3.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7786 -125.5170 -107.7520 3.4705 -5.3399 -0.1115

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