GENERAL INFO

Title: 000297629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO2
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: -1471.51541035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1776 4.6856 1.4231 5.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4941 -97.4604 -95.7843 6.9292 -8.8825 -0.9401

JOB |

Energies

Energy Value Units
SCF Done: -1471.51541960 Eh
Zero-point correction 0.142307 Eh
Thermal correction to Energy 0.155442 Eh
Thermal correction to Enthalpy 0.156386 Eh
Thermal correction to Gibbs Free Energy 0.099414 Eh
Sum of electronic and zero-point Energies -1471.373113 Eh
Sum of electronic and thermal Energies -1471.359978 Eh
Sum of electronic and thermal Enthalpies -1471.359034 Eh
Sum of electronic and thermal Free Energies -1471.416005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 4.5244 2.0418 5.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1315 -98.0659 -94.2055 10.7807 -5.4176 -2.0784

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