GENERAL INFO

Title: 000019202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 7 N 4
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: -3860.14393306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7602 2.7358 -0.2174 3.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1331 -169.9691 -175.0202 -6.7472 0.3276 -0.6742

JOB |

Energies

Energy Value Units
SCF Done: -3860.14385586 Eh
Zero-point correction 0.146589 Eh
Thermal correction to Energy 0.168254 Eh
Thermal correction to Enthalpy 0.169198 Eh
Thermal correction to Gibbs Free Energy 0.089817 Eh
Sum of electronic and zero-point Energies -3859.997267 Eh
Sum of electronic and thermal Energies -3859.975602 Eh
Sum of electronic and thermal Enthalpies -3859.974658 Eh
Sum of electronic and thermal Free Energies -3860.054039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6485 -2.8521 0.0043 3.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1051 -168.1300 -175.0912 7.7586 0.0914 -0.3294

Report data Creative Commons License
This HTML file Creative Commons License