GENERAL INFO

Title: 000123347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 8 N 4 P 4
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: -1690.34591270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6732 -198.6883 -197.4574 0.0084 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1690.34569489 Eh
Zero-point correction 0.027341 Eh
Thermal correction to Energy 0.051996 Eh
Thermal correction to Enthalpy 0.052940 Eh
Thermal correction to Gibbs Free Energy -0.038530 Eh
Sum of electronic and zero-point Energies -1690.318354 Eh
Sum of electronic and thermal Energies -1690.293699 Eh
Sum of electronic and thermal Enthalpies -1690.292755 Eh
Sum of electronic and thermal Free Energies -1690.384225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6735 -198.6959 -197.4537 -0.0015 0.0001 0.0000

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