GENERAL INFO

Title: 000282758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl2NO5
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: -1582.91382125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 0.4965 -2.9870 3.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4270 -86.4355 -100.8453 -7.5350 -3.6532 2.7114

JOB |

Energies

Energy Value Units
SCF Done: -1582.91380101 Eh
Zero-point correction 0.137117 Eh
Thermal correction to Energy 0.152411 Eh
Thermal correction to Enthalpy 0.153355 Eh
Thermal correction to Gibbs Free Energy 0.089619 Eh
Sum of electronic and zero-point Energies -1582.776684 Eh
Sum of electronic and thermal Energies -1582.761390 Eh
Sum of electronic and thermal Enthalpies -1582.760446 Eh
Sum of electronic and thermal Free Energies -1582.824182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9413 -0.5269 -3.1272 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6493 -85.8796 -102.1498 -8.1440 -2.5187 -1.8763

Report data Creative Commons License
This HTML file Creative Commons License