GENERAL INFO

Title: 000275203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Cl4N2O5
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: -2783.85166175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4279 2.7885 -1.5720 6.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2539 -176.1017 -153.6694 5.6738 -2.1774 -0.0750

JOB |

Energies

Energy Value Units
SCF Done: -2783.85158166 Eh
Zero-point correction 0.144617 Eh
Thermal correction to Energy 0.165673 Eh
Thermal correction to Enthalpy 0.166617 Eh
Thermal correction to Gibbs Free Energy 0.089737 Eh
Sum of electronic and zero-point Energies -2783.706964 Eh
Sum of electronic and thermal Energies -2783.685909 Eh
Sum of electronic and thermal Enthalpies -2783.684964 Eh
Sum of electronic and thermal Free Energies -2783.761844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4372 -0.8160 -3.0776 6.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5771 -166.5272 -163.2994 2.6194 3.1560 -11.4458

Report data Creative Commons License
This HTML file Creative Commons License