GENERAL INFO

Title: 000246187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl2NO2
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: -1280.15408184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.1066 -1.0121 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2186 -78.8698 -68.4109 0.0120 -0.0188 -8.5828

JOB |

Energies

Energy Value Units
SCF Done: -1280.15409196 Eh
Zero-point correction 0.091633 Eh
Thermal correction to Energy 0.101611 Eh
Thermal correction to Enthalpy 0.102555 Eh
Thermal correction to Gibbs Free Energy 0.053059 Eh
Sum of electronic and zero-point Energies -1280.062459 Eh
Sum of electronic and thermal Energies -1280.052481 Eh
Sum of electronic and thermal Enthalpies -1280.051537 Eh
Sum of electronic and thermal Free Energies -1280.101033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3370 0.0120 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2179 -85.8958 -63.6717 0.0003 -0.0246 0.0126

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