GENERAL INFO

Title: 000231054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl3N2
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: -1681.34682962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3391 0.0364 0.0510 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1931 -85.4297 -76.9345 0.1205 0.1780 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1681.34683445 Eh
Zero-point correction 0.072545 Eh
Thermal correction to Energy 0.081538 Eh
Thermal correction to Enthalpy 0.082482 Eh
Thermal correction to Gibbs Free Energy 0.036850 Eh
Sum of electronic and zero-point Energies -1681.274290 Eh
Sum of electronic and thermal Energies -1681.265297 Eh
Sum of electronic and thermal Enthalpies -1681.264353 Eh
Sum of electronic and thermal Free Energies -1681.309985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1812 1.3271 0.0550 1.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2324 -71.1343 -76.9331 -1.6922 -0.0227 0.2185

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