GENERAL INFO

Title: 000141515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 2 F 4 N 3 P 3
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: -2506.46861616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.9177 1.4953 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4275 -113.4211 -106.4785 -0.0013 -0.0015 -3.4035

JOB |

Energies

Energy Value Units
SCF Done: -2506.46854153 Eh
Zero-point correction 0.028101 Eh
Thermal correction to Energy 0.042760 Eh
Thermal correction to Enthalpy 0.043704 Eh
Thermal correction to Gibbs Free Energy -0.015223 Eh
Sum of electronic and zero-point Energies -2506.440441 Eh
Sum of electronic and thermal Energies -2506.425782 Eh
Sum of electronic and thermal Enthalpies -2506.424838 Eh
Sum of electronic and thermal Free Energies -2506.483765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1252 -1.3454 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4296 -112.7827 -107.9794 0.0000 -0.0001 3.8111

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