GENERAL INFO

Title: 000123319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 6 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: -1267.74194326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0002 0.0294 0.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6133 -151.8687 -144.4297 0.0033 1.1239 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1267.74196407 Eh
Zero-point correction 0.019741 Eh
Thermal correction to Energy 0.038420 Eh
Thermal correction to Enthalpy 0.039364 Eh
Thermal correction to Gibbs Free Energy -0.038369 Eh
Sum of electronic and zero-point Energies -1267.722223 Eh
Sum of electronic and thermal Energies -1267.703544 Eh
Sum of electronic and thermal Enthalpies -1267.702600 Eh
Sum of electronic and thermal Free Energies -1267.780333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 0.0003 -0.0286 0.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7748 -151.8688 -144.2672 -0.0012 0.2811 -0.0025

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