GENERAL INFO

Title: 000250897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl3N4
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: -1828.76818667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0750 4.1784 -0.0024 6.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1466 -103.4166 -93.2074 7.7157 -0.0051 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1828.76818564 Eh
Zero-point correction 0.090015 Eh
Thermal correction to Energy 0.101558 Eh
Thermal correction to Enthalpy 0.102502 Eh
Thermal correction to Gibbs Free Energy 0.050735 Eh
Sum of electronic and zero-point Energies -1828.678171 Eh
Sum of electronic and thermal Energies -1828.666628 Eh
Sum of electronic and thermal Enthalpies -1828.665684 Eh
Sum of electronic and thermal Free Energies -1828.717450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0448 4.2146 0.0005 6.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8507 -104.1410 -93.2073 -7.4443 -0.0008 0.0002

Report data Creative Commons License
This HTML file Creative Commons License