GENERAL INFO

Title: 000074596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 2 N 1 P 1
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: -1315.71854901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.8793 -0.0021 0.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6747 -49.2677 -42.8032 0.0005 0.0000 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -1315.71854906 Eh
Zero-point correction 0.005490 Eh
Thermal correction to Energy 0.010822 Eh
Thermal correction to Enthalpy 0.011766 Eh
Thermal correction to Gibbs Free Energy -0.024802 Eh
Sum of electronic and zero-point Energies -1315.713059 Eh
Sum of electronic and thermal Energies -1315.707727 Eh
Sum of electronic and thermal Enthalpies -1315.706783 Eh
Sum of electronic and thermal Free Energies -1315.743351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8792 0.0122 0.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6747 -49.8922 -42.8026 0.0001 0.0000 0.0143

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