GENERAL INFO

Title: 000220225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl6N3P3
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: -3947.33245734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0019 -0.0002 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3609 -140.3603 -133.6616 -0.0046 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3947.33245635 Eh
Zero-point correction 0.022339 Eh
Thermal correction to Energy 0.039477 Eh
Thermal correction to Enthalpy 0.040421 Eh
Thermal correction to Gibbs Free Energy -0.027452 Eh
Sum of electronic and zero-point Energies -3947.310117 Eh
Sum of electronic and thermal Energies -3947.292979 Eh
Sum of electronic and thermal Enthalpies -3947.292035 Eh
Sum of electronic and thermal Free Energies -3947.359909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0019 -0.0002 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3564 -140.3650 -133.6615 0.0030 0.0003 0.0003

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