GENERAL INFO

Title: 000224585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl3NO
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: -1854.63433769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8910 -1.2202 0.0000 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2505 -109.0504 -102.4233 -6.4343 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1854.63430880 Eh
Zero-point correction 0.107955 Eh
Thermal correction to Energy 0.119846 Eh
Thermal correction to Enthalpy 0.120790 Eh
Thermal correction to Gibbs Free Energy 0.069067 Eh
Sum of electronic and zero-point Energies -1854.526354 Eh
Sum of electronic and thermal Energies -1854.514463 Eh
Sum of electronic and thermal Enthalpies -1854.513518 Eh
Sum of electronic and thermal Free Energies -1854.565241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4402 0.4569 0.0000 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4711 -105.9418 -102.4231 -10.8915 0.0011 0.0004

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