GENERAL INFO

Title: 000083603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 10 N 5 P 5
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: -6578.93519076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 -0.3358 0.0284 0.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1473 -234.5195 -226.0811 -4.7101 0.1458 -0.2263

JOB |

Energies

Energy Value Units
SCF Done: -6578.93518644 Eh
Zero-point correction 0.040886 Eh
Thermal correction to Energy 0.070730 Eh
Thermal correction to Enthalpy 0.071674 Eh
Thermal correction to Gibbs Free Energy -0.032404 Eh
Sum of electronic and zero-point Energies -6578.894301 Eh
Sum of electronic and thermal Energies -6578.864456 Eh
Sum of electronic and thermal Enthalpies -6578.863512 Eh
Sum of electronic and thermal Free Energies -6578.967590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -0.5997 -0.0858 0.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1785 -228.5114 -226.0497 -0.3643 0.0575 0.0417

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