GENERAL INFO

Title: 000034903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 4 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: -2408.32702772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1969 4.6022 0.1930 8.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4925 -122.1440 -130.4939 -1.3310 -0.1823 0.2133

JOB |

Energies

Energy Value Units
SCF Done: -2408.32699617 Eh
Zero-point correction 0.207168 Eh
Thermal correction to Energy 0.225511 Eh
Thermal correction to Enthalpy 0.226455 Eh
Thermal correction to Gibbs Free Energy 0.157763 Eh
Sum of electronic and zero-point Energies -2408.119828 Eh
Sum of electronic and thermal Energies -2408.101486 Eh
Sum of electronic and thermal Enthalpies -2408.100541 Eh
Sum of electronic and thermal Free Energies -2408.169234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3794 -5.6820 -0.1695 8.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6976 -118.9347 -130.4875 -2.8212 0.0928 0.3368

Report data Creative Commons License
This HTML file Creative Commons License