GENERAL INFO

Title: 000140017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 4 Cl 2 N 3 P 3
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: -2160.93982663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 -0.0049 1.0855 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1096 -149.5882 -139.8037 0.0267 1.8831 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -2160.93976031 Eh
Zero-point correction 0.020567 Eh
Thermal correction to Energy 0.038738 Eh
Thermal correction to Enthalpy 0.039682 Eh
Thermal correction to Gibbs Free Energy -0.035506 Eh
Sum of electronic and zero-point Energies -2160.919194 Eh
Sum of electronic and thermal Energies -2160.901022 Eh
Sum of electronic and thermal Enthalpies -2160.900078 Eh
Sum of electronic and thermal Free Energies -2160.975266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2180 -0.0002 -1.2293 1.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1754 -149.5902 -142.5774 -0.0004 -4.0343 -0.0051

Report data Creative Commons License
This HTML file Creative Commons License