GENERAL INFO

Title: 000042060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 3
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: -1835.46808642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2230 2.9498 -0.0001 4.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3746 -84.9452 -90.5050 -1.0657 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1835.46808983 Eh
Zero-point correction 0.081212 Eh
Thermal correction to Energy 0.093079 Eh
Thermal correction to Enthalpy 0.094024 Eh
Thermal correction to Gibbs Free Energy 0.042983 Eh
Sum of electronic and zero-point Energies -1835.386878 Eh
Sum of electronic and thermal Energies -1835.375010 Eh
Sum of electronic and thermal Enthalpies -1835.374066 Eh
Sum of electronic and thermal Free Energies -1835.425107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2596 2.9092 -0.0001 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3802 -82.3284 -90.5049 -2.5495 0.0003 -0.0003

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