GENERAL INFO

Title: 000286563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO2
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: -1394.22485328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3567 -2.1037 1.6947 3.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8384 -79.7762 -82.0760 1.9753 4.6348 4.4001

JOB |

Energies

Energy Value Units
SCF Done: -1394.22483864 Eh
Zero-point correction 0.109245 Eh
Thermal correction to Energy 0.120142 Eh
Thermal correction to Enthalpy 0.121086 Eh
Thermal correction to Gibbs Free Energy 0.070308 Eh
Sum of electronic and zero-point Energies -1394.115593 Eh
Sum of electronic and thermal Energies -1394.104697 Eh
Sum of electronic and thermal Enthalpies -1394.103752 Eh
Sum of electronic and thermal Free Energies -1394.154531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2203 2.3244 1.5871 3.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2967 -80.3755 -80.9674 3.4705 -3.6494 -4.1897

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