GENERAL INFO

Title: 000232982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135723
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: -1547.85767706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3212 4.4178 -0.0914 6.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7936 -108.9138 -99.5804 -7.3360 -2.6379 0.4602

JOB |

Energies

Energy Value Units
SCF Done: -1547.85768764 Eh
Zero-point correction 0.167632 Eh
Thermal correction to Energy 0.182882 Eh
Thermal correction to Enthalpy 0.183827 Eh
Thermal correction to Gibbs Free Energy 0.123046 Eh
Sum of electronic and zero-point Energies -1547.690056 Eh
Sum of electronic and thermal Energies -1547.674805 Eh
Sum of electronic and thermal Enthalpies -1547.673861 Eh
Sum of electronic and thermal Free Energies -1547.734642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5728 -3.9299 -1.3580 6.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9770 -106.5044 -101.9151 7.2125 5.2367 -3.7390

Report data Creative Commons License
This HTML file Creative Commons License