GENERAL INFO

Title: 000076107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 12 N 6 P 6
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: -7894.72819267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6917 -0.1765 -0.0855 0.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3301 -275.8422 -272.7253 0.8740 -0.4586 -0.0978

JOB |

Energies

Energy Value Units
SCF Done: -7894.72821529 Eh
Zero-point correction 0.050138 Eh
Thermal correction to Energy 0.085391 Eh
Thermal correction to Enthalpy 0.086335 Eh
Thermal correction to Gibbs Free Energy -0.030963 Eh
Sum of electronic and zero-point Energies -7894.678078 Eh
Sum of electronic and thermal Energies -7894.642825 Eh
Sum of electronic and thermal Enthalpies -7894.641880 Eh
Sum of electronic and thermal Free Energies -7894.759178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7092 0.0084 -0.1161 0.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.5534 -275.6336 -272.6981 -0.0335 0.1439 0.2116

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