GENERAL INFO

Title: 000139496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 Cl 1 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: -827.930954428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3652 -1.3449 1.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0164 -58.9830 -55.7975 -0.0003 0.0002 0.5713

JOB |

Energies

Energy Value Units
SCF Done: -827.930966894 Eh
Zero-point correction 0.003176 Eh
Thermal correction to Energy 0.009221 Eh
Thermal correction to Enthalpy 0.010165 Eh
Thermal correction to Gibbs Free Energy -0.030526 Eh
Sum of electronic and zero-point Energies -827.927791 Eh
Sum of electronic and thermal Energies -827.921746 Eh
Sum of electronic and thermal Enthalpies -827.920802 Eh
Sum of electronic and thermal Free Energies -827.961493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2983 1.3614 1.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0162 -59.1432 -55.6258 0.0000 0.0000 1.2130

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