GENERAL INFO

Title: 000141517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 F 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: -1413.76100443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 1.3447 -0.6670 1.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7151 -98.7198 -98.1513 3.6323 7.6562 0.8443

JOB |

Energies

Energy Value Units
SCF Done: -1413.76108127 Eh
Zero-point correction 0.021714 Eh
Thermal correction to Energy 0.034258 Eh
Thermal correction to Enthalpy 0.035203 Eh
Thermal correction to Gibbs Free Energy -0.020550 Eh
Sum of electronic and zero-point Energies -1413.739368 Eh
Sum of electronic and thermal Energies -1413.726823 Eh
Sum of electronic and thermal Enthalpies -1413.725879 Eh
Sum of electronic and thermal Free Energies -1413.781632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 1.5004 -0.0095 1.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0510 -98.3146 -103.2605 0.0081 8.6302 0.0080

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