GENERAL INFO

Title: 000144236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 3 F 3 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: -1526.88637495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 0.0028 3.6485 3.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4639 -124.4365 -117.2060 -0.0287 -0.0006 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1526.88637765 Eh
Zero-point correction 0.025312 Eh
Thermal correction to Energy 0.041251 Eh
Thermal correction to Enthalpy 0.042195 Eh
Thermal correction to Gibbs Free Energy -0.022660 Eh
Sum of electronic and zero-point Energies -1526.861066 Eh
Sum of electronic and thermal Energies -1526.845126 Eh
Sum of electronic and thermal Enthalpies -1526.844182 Eh
Sum of electronic and thermal Free Energies -1526.909038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0045 -3.6486 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4173 -124.4826 -121.9698 0.0044 -0.0012 -0.0067

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