GENERAL INFO

Title: 000229041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl3NO2
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: -1740.71237620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 2.6260 3.5288 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1684 -83.0333 -77.2314 7.0779 5.8676 -0.5887

JOB |

Energies

Energy Value Units
SCF Done: -1740.71236514 Eh
Zero-point correction 0.102955 Eh
Thermal correction to Energy 0.114252 Eh
Thermal correction to Enthalpy 0.115196 Eh
Thermal correction to Gibbs Free Energy 0.064298 Eh
Sum of electronic and zero-point Energies -1740.609410 Eh
Sum of electronic and thermal Energies -1740.598113 Eh
Sum of electronic and thermal Enthalpies -1740.597169 Eh
Sum of electronic and thermal Free Energies -1740.648068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7169 0.8387 4.2909 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4747 -82.3334 -79.6432 4.0204 10.3033 -4.1511

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