GENERAL INFO

Title: 000076285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 8 N 4 P 4
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: -5263.13214929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1785 -184.1747 -183.0414 -0.0010 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -5263.13202287 Eh
Zero-point correction 0.030831 Eh
Thermal correction to Energy 0.053513 Eh
Thermal correction to Enthalpy 0.054457 Eh
Thermal correction to Gibbs Free Energy -0.027432 Eh
Sum of electronic and zero-point Energies -5263.101191 Eh
Sum of electronic and thermal Energies -5263.078510 Eh
Sum of electronic and thermal Enthalpies -5263.077565 Eh
Sum of electronic and thermal Free Energies -5263.159454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1754 -184.1797 -183.0404 0.0004 0.0001 0.0000

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