GENERAL INFO

Title: 000141185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 4 F 2 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: -3226.89952474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7097 0.1895 0.0100 0.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7900 -126.2121 -120.8763 -0.4155 1.3654 5.6066

JOB |

Energies

Energy Value Units
SCF Done: -3226.89957995 Eh
Zero-point correction 0.025271 Eh
Thermal correction to Energy 0.041073 Eh
Thermal correction to Enthalpy 0.042017 Eh
Thermal correction to Gibbs Free Energy -0.020549 Eh
Sum of electronic and zero-point Energies -3226.874308 Eh
Sum of electronic and thermal Energies -3226.858507 Eh
Sum of electronic and thermal Enthalpies -3226.857563 Eh
Sum of electronic and thermal Free Energies -3226.920129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 -0.0239 -0.0164 0.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9068 -123.3580 -123.8451 -0.0692 -0.0736 6.3759

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