GENERAL INFO

Title: 000262090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO3
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: -1547.94878071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3835 1.1064 -1.2652 4.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2642 -89.1944 -110.6182 -0.5840 0.6137 1.2890

JOB |

Energies

Energy Value Units
SCF Done: -1547.94880676 Eh
Zero-point correction 0.169208 Eh
Thermal correction to Energy 0.184151 Eh
Thermal correction to Enthalpy 0.185096 Eh
Thermal correction to Gibbs Free Energy 0.125313 Eh
Sum of electronic and zero-point Energies -1547.779599 Eh
Sum of electronic and thermal Energies -1547.764655 Eh
Sum of electronic and thermal Enthalpies -1547.763711 Eh
Sum of electronic and thermal Free Energies -1547.823494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6167 -0.7679 0.3659 4.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2357 -102.3544 -97.3793 -0.8315 -2.2109 10.1595

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