GENERAL INFO

Title: 000140022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 3 Cl 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: -2607.53846995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 -0.0015 0.5057 0.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8805 -146.3196 -137.4349 -0.0028 -4.4534 -0.0586

JOB |

Energies

Energy Value Units
SCF Done: -2607.53849756 Eh
Zero-point correction 0.021081 Eh
Thermal correction to Energy 0.038931 Eh
Thermal correction to Enthalpy 0.039875 Eh
Thermal correction to Gibbs Free Energy -0.032034 Eh
Sum of electronic and zero-point Energies -2607.517417 Eh
Sum of electronic and thermal Energies -2607.499566 Eh
Sum of electronic and thermal Enthalpies -2607.498622 Eh
Sum of electronic and thermal Free Energies -2607.570531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2107 0.0018 -0.4613 0.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8253 -146.3195 -143.6413 -0.0001 6.2920 0.0031

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