GENERAL INFO

Title: 000236402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3N2
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: -1835.98011783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5850 -0.1480 0.5032 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3471 -110.0631 -102.0699 -3.6290 1.6790 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1835.98010240 Eh
Zero-point correction 0.143390 Eh
Thermal correction to Energy 0.156166 Eh
Thermal correction to Enthalpy 0.157110 Eh
Thermal correction to Gibbs Free Energy 0.101720 Eh
Sum of electronic and zero-point Energies -1835.836713 Eh
Sum of electronic and thermal Energies -1835.823936 Eh
Sum of electronic and thermal Enthalpies -1835.822992 Eh
Sum of electronic and thermal Free Energies -1835.878383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5834 0.2375 -0.4801 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9654 -109.7195 -102.0334 5.0893 -1.8751 0.0085

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