GENERAL INFO

Title: 000229042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl3NO2
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: -1778.74010898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6380 -0.6999 1.9615 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1580 -81.5959 -87.0080 5.1808 -6.1848 -1.4303

JOB |

Energies

Energy Value Units
SCF Done: -1778.74006852 Eh
Zero-point correction 0.108185 Eh
Thermal correction to Energy 0.120990 Eh
Thermal correction to Enthalpy 0.121934 Eh
Thermal correction to Gibbs Free Energy 0.067021 Eh
Sum of electronic and zero-point Energies -1778.631884 Eh
Sum of electronic and thermal Energies -1778.619078 Eh
Sum of electronic and thermal Enthalpies -1778.618134 Eh
Sum of electronic and thermal Free Energies -1778.673048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6731 -0.3196 2.0120 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7169 -82.4693 -86.3878 3.7694 -8.2717 -1.7194

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