GENERAL INFO

Title: 000035498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 2 N 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: -1362.13263242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1626 -0.4729 0.0518 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3843 -81.4777 -72.6025 -0.0211 -0.0463 0.8470

JOB |

Energies

Energy Value Units
SCF Done: -1362.13264669 Eh
Zero-point correction 0.045003 Eh
Thermal correction to Energy 0.054325 Eh
Thermal correction to Enthalpy 0.055269 Eh
Thermal correction to Gibbs Free Energy 0.008655 Eh
Sum of electronic and zero-point Energies -1362.087643 Eh
Sum of electronic and thermal Energies -1362.078322 Eh
Sum of electronic and thermal Enthalpies -1362.077377 Eh
Sum of electronic and thermal Free Energies -1362.123991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2541 -0.0598 0.0010 1.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7623 -81.1563 -72.5223 -1.1143 0.0033 0.0121

Report data Creative Commons License
This HTML file Creative Commons License