GENERAL INFO

Title: 000295436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3N2O3
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: -2061.34160302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 1.8685 -0.0004 1.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2638 -121.2323 -118.7655 18.3363 0.0157 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -2061.34160248 Eh
Zero-point correction 0.152221 Eh
Thermal correction to Energy 0.168130 Eh
Thermal correction to Enthalpy 0.169074 Eh
Thermal correction to Gibbs Free Energy 0.106582 Eh
Sum of electronic and zero-point Energies -2061.189382 Eh
Sum of electronic and thermal Energies -2061.173473 Eh
Sum of electronic and thermal Enthalpies -2061.172528 Eh
Sum of electronic and thermal Free Energies -2061.235020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 1.8796 0.0015 1.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3190 -122.8590 -118.7659 -20.5644 0.0015 0.0025

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