GENERAL INFO

Title: 000180071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 N 2 O 6
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: -2403.43842923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7113 -3.9674 -1.9641 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1324 -161.9397 -147.3979 -7.3122 -7.8128 -7.7967

JOB |

Energies

Energy Value Units
SCF Done: -2403.43835037 Eh
Zero-point correction 0.226362 Eh
Thermal correction to Energy 0.250233 Eh
Thermal correction to Enthalpy 0.251177 Eh
Thermal correction to Gibbs Free Energy 0.165460 Eh
Sum of electronic and zero-point Energies -2403.211989 Eh
Sum of electronic and thermal Energies -2403.188117 Eh
Sum of electronic and thermal Enthalpies -2403.187173 Eh
Sum of electronic and thermal Free Energies -2403.272891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4470 4.3943 0.7736 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4673 -164.0720 -144.9757 -12.7847 0.5516 -5.7441

Report data Creative Commons License
This HTML file Creative Commons License