GENERAL INFO

Title: 000139490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 Cl 2 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: -1274.53032373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3090 -0.0003 -1.5833 1.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4459 -56.9319 -52.9766 -0.0006 0.5076 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1274.53031943 Eh
Zero-point correction 0.003494 Eh
Thermal correction to Energy 0.009352 Eh
Thermal correction to Enthalpy 0.010296 Eh
Thermal correction to Gibbs Free Energy -0.029073 Eh
Sum of electronic and zero-point Energies -1274.526825 Eh
Sum of electronic and thermal Energies -1274.520967 Eh
Sum of electronic and thermal Enthalpies -1274.520023 Eh
Sum of electronic and thermal Free Energies -1274.559393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2414 -0.0008 1.5950 1.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6209 -56.9320 -52.8582 0.0011 1.3338 0.0000

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