GENERAL INFO

Title: 000255005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156898
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: -1697.71148428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2199 4.3683 0.0033 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8601 -125.1952 -121.2793 2.3829 0.0129 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1697.71148332 Eh
Zero-point correction 0.148047 Eh
Thermal correction to Energy 0.163188 Eh
Thermal correction to Enthalpy 0.164132 Eh
Thermal correction to Gibbs Free Energy 0.104220 Eh
Sum of electronic and zero-point Energies -1697.563436 Eh
Sum of electronic and thermal Energies -1697.548296 Eh
Sum of electronic and thermal Enthalpies -1697.547351 Eh
Sum of electronic and thermal Free Energies -1697.607264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3004 -4.2890 0.0033 6.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9065 -124.8464 -121.2792 3.8592 -0.0140 0.0017

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