GENERAL INFO

Title: 000101730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 3 N 1 O 1
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: -1625.06158077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5406 0.9177 -0.0720 1.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9268 -69.2230 -62.2717 2.4471 0.0485 3.2499

JOB |

Energies

Energy Value Units
SCF Done: -1625.06158598 Eh
Zero-point correction 0.047926 Eh
Thermal correction to Energy 0.056946 Eh
Thermal correction to Enthalpy 0.057890 Eh
Thermal correction to Gibbs Free Energy 0.012881 Eh
Sum of electronic and zero-point Energies -1625.013660 Eh
Sum of electronic and thermal Energies -1625.004640 Eh
Sum of electronic and thermal Enthalpies -1625.003696 Eh
Sum of electronic and thermal Free Energies -1625.048705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 -0.8507 -0.1460 1.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5293 -67.1877 -63.9115 2.7461 -0.5216 -4.0782

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