GENERAL INFO

Title: 000248909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O6
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: -1327.46784761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6455 -1.2297 0.7607 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4040 -125.1851 -102.6487 6.3200 -2.5514 1.4004

JOB |

Energies

Energy Value Units
SCF Done: -1327.46789250 Eh
Zero-point correction 0.131796 Eh
Thermal correction to Energy 0.147701 Eh
Thermal correction to Enthalpy 0.148645 Eh
Thermal correction to Gibbs Free Energy 0.085982 Eh
Sum of electronic and zero-point Energies -1327.336097 Eh
Sum of electronic and thermal Energies -1327.320192 Eh
Sum of electronic and thermal Enthalpies -1327.319248 Eh
Sum of electronic and thermal Free Energies -1327.381910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7945 0.6337 0.5309 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5976 -126.2342 -102.7352 3.8419 1.7742 -0.2798

Report data Creative Commons License
This HTML file Creative Commons License