GENERAL INFO

Title: 000264111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl3O3
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: -1797.39655443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4210 2.6647 -1.2174 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9761 -84.7909 -78.9389 6.2077 -6.6064 -2.8977

JOB |

Energies

Energy Value Units
SCF Done: -1797.39664863 Eh
Zero-point correction 0.073778 Eh
Thermal correction to Energy 0.084659 Eh
Thermal correction to Enthalpy 0.085603 Eh
Thermal correction to Gibbs Free Energy 0.036302 Eh
Sum of electronic and zero-point Energies -1797.322871 Eh
Sum of electronic and thermal Energies -1797.311990 Eh
Sum of electronic and thermal Enthalpies -1797.311045 Eh
Sum of electronic and thermal Free Energies -1797.360347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3632 2.9199 0.4680 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6426 -82.9382 -80.1050 -9.0269 -4.9041 3.9323

Report data Creative Commons License
This HTML file Creative Commons License