GENERAL INFO

Title: 000285791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl3NO5
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: -2004.09856654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0161 -1.3066 -0.5261 4.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6596 -112.4571 -102.6275 9.2912 -1.5706 -2.6470

JOB |

Energies

Energy Value Units
SCF Done: -2004.09853557 Eh
Zero-point correction 0.120404 Eh
Thermal correction to Energy 0.135813 Eh
Thermal correction to Enthalpy 0.136758 Eh
Thermal correction to Gibbs Free Energy 0.074456 Eh
Sum of electronic and zero-point Energies -2003.978132 Eh
Sum of electronic and thermal Energies -2003.962722 Eh
Sum of electronic and thermal Enthalpies -2003.961778 Eh
Sum of electronic and thermal Free Energies -2004.024079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5506 -3.4001 0.2070 4.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1670 -114.1848 -102.5486 -7.2356 -1.9096 2.9820

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