GENERAL INFO

Title: 000276249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO3
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: -1585.99120154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5722 -0.7780 -1.7885 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6036 -100.2122 -112.7403 5.1843 4.4437 3.8077

JOB |

Energies

Energy Value Units
SCF Done: -1585.99121648 Eh
Zero-point correction 0.176115 Eh
Thermal correction to Energy 0.190480 Eh
Thermal correction to Enthalpy 0.191424 Eh
Thermal correction to Gibbs Free Energy 0.130403 Eh
Sum of electronic and zero-point Energies -1585.815102 Eh
Sum of electronic and thermal Energies -1585.800737 Eh
Sum of electronic and thermal Enthalpies -1585.799793 Eh
Sum of electronic and thermal Free Energies -1585.860813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4225 -0.8125 -1.9725 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2832 -99.8783 -114.0973 4.8916 2.9711 3.1299

Report data Creative Commons License
This HTML file Creative Commons License