GENERAL INFO

Title: 000260336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl2NO3
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: -1697.71441049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4838 3.0848 0.0058 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4765 -125.1856 -121.2733 2.0134 0.0137 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1697.71440835 Eh
Zero-point correction 0.148137 Eh
Thermal correction to Energy 0.163258 Eh
Thermal correction to Enthalpy 0.164202 Eh
Thermal correction to Gibbs Free Energy 0.104429 Eh
Sum of electronic and zero-point Energies -1697.566271 Eh
Sum of electronic and thermal Energies -1697.551150 Eh
Sum of electronic and thermal Enthalpies -1697.550206 Eh
Sum of electronic and thermal Free Energies -1697.609979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5004 3.0604 0.0058 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2831 -126.0826 -121.2732 3.8657 0.0157 -0.0125

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