GENERAL INFO

Title: 000139822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 Cl 5 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: -3500.73454865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4297 0.2133 -0.5574 0.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7829 -143.0791 -134.9147 -0.8981 1.9507 -1.3574

JOB |

Energies

Energy Value Units
SCF Done: -3500.73448793 Eh
Zero-point correction 0.021870 Eh
Thermal correction to Energy 0.039256 Eh
Thermal correction to Enthalpy 0.040201 Eh
Thermal correction to Gibbs Free Energy -0.029229 Eh
Sum of electronic and zero-point Energies -3500.712618 Eh
Sum of electronic and thermal Energies -3500.695232 Eh
Sum of electronic and thermal Enthalpies -3500.694287 Eh
Sum of electronic and thermal Free Energies -3500.763716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6196 0.0105 -0.3954 0.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9311 -143.5573 -136.7968 0.0191 -3.5267 -0.0551

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