GENERAL INFO

Title: 000250945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5Cl3N3
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: -1734.20251905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1398 -0.0004 0.0040 1.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5727 -84.7102 -80.2136 0.0015 -0.0161 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1734.20251906 Eh
Zero-point correction 0.043542 Eh
Thermal correction to Energy 0.053328 Eh
Thermal correction to Enthalpy 0.054272 Eh
Thermal correction to Gibbs Free Energy 0.006513 Eh
Sum of electronic and zero-point Energies -1734.158977 Eh
Sum of electronic and thermal Energies -1734.149191 Eh
Sum of electronic and thermal Enthalpies -1734.148247 Eh
Sum of electronic and thermal Free Energies -1734.196006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1398 0.0004 0.0044 1.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0423 -84.7102 -80.2136 0.0009 0.0224 0.0000

Report data Creative Commons License
This HTML file Creative Commons License