GENERAL INFO

Title: 000229838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl2NO3
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: -1355.30528310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2267 -0.4380 -0.0898 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8585 -82.9304 -71.0083 -0.1746 2.5331 -0.5733

JOB |

Energies

Energy Value Units
SCF Done: -1355.30528458 Eh
Zero-point correction 0.095933 Eh
Thermal correction to Energy 0.106892 Eh
Thermal correction to Enthalpy 0.107836 Eh
Thermal correction to Gibbs Free Energy 0.056130 Eh
Sum of electronic and zero-point Energies -1355.209351 Eh
Sum of electronic and thermal Energies -1355.198393 Eh
Sum of electronic and thermal Enthalpies -1355.197449 Eh
Sum of electronic and thermal Free Energies -1355.249154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1784 0.7044 0.1127 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9432 -81.5622 -72.8017 -0.5880 -2.7735 -3.8557

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