GENERAL INFO

Title: 000221235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129811
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: -1394.22156171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4378 5.1308 -0.0031 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7942 -78.8758 -85.2778 0.2185 -0.0004 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1394.22161375 Eh
Zero-point correction 0.109189 Eh
Thermal correction to Energy 0.120051 Eh
Thermal correction to Enthalpy 0.120995 Eh
Thermal correction to Gibbs Free Energy 0.069854 Eh
Sum of electronic and zero-point Energies -1394.112424 Eh
Sum of electronic and thermal Energies -1394.101563 Eh
Sum of electronic and thermal Enthalpies -1394.100619 Eh
Sum of electronic and thermal Free Energies -1394.151760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7393 5.4075 0.0031 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3925 -77.4556 -85.2790 -4.8630 -0.0025 0.0027

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