GENERAL INFO

Title: 000024614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 3 P 1
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: -381.331099969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 -1.0761 1.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8231 -60.8281 -58.5379 0.0000 0.0001 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -381.331099991 Eh
Zero-point correction 0.002846 Eh
Thermal correction to Energy 0.009089 Eh
Thermal correction to Enthalpy 0.010033 Eh
Thermal correction to Gibbs Free Energy -0.031985 Eh
Sum of electronic and zero-point Energies -381.328254 Eh
Sum of electronic and thermal Energies -381.322011 Eh
Sum of electronic and thermal Enthalpies -381.321067 Eh
Sum of electronic and thermal Free Energies -381.363085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0761 1.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8231 -60.8281 -58.2555 0.0000 -0.0001 -0.0126

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