GENERAL INFO

Title: 000149864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 3 N 1 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: -2348.14902294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7597 -2.2593 1.4569 2.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0362 -151.6373 -138.6119 -5.3109 8.4178 8.9170

JOB |

Energies

Energy Value Units
SCF Done: -2348.14899100 Eh
Zero-point correction 0.210446 Eh
Thermal correction to Energy 0.232961 Eh
Thermal correction to Enthalpy 0.233905 Eh
Thermal correction to Gibbs Free Energy 0.152746 Eh
Sum of electronic and zero-point Energies -2347.938545 Eh
Sum of electronic and thermal Energies -2347.916030 Eh
Sum of electronic and thermal Enthalpies -2347.915086 Eh
Sum of electronic and thermal Free Energies -2347.996245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8910 2.3770 -1.1665 2.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9086 -150.0857 -139.8007 -10.0072 1.3022 9.8162

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