GENERAL INFO

Title: 000137687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 12 P 2
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: -2031.60147899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.3710 -0.0009 0.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2160 -119.9917 -114.6054 0.0015 -3.1591 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -2031.60148512 Eh
Zero-point correction 0.052777 Eh
Thermal correction to Energy 0.072814 Eh
Thermal correction to Enthalpy 0.073759 Eh
Thermal correction to Gibbs Free Energy 0.001358 Eh
Sum of electronic and zero-point Energies -2031.548708 Eh
Sum of electronic and thermal Energies -2031.528671 Eh
Sum of electronic and thermal Enthalpies -2031.527727 Eh
Sum of electronic and thermal Free Energies -2031.600127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.3712 0.0002 0.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3759 -120.0053 -114.4448 -0.0026 2.9824 0.0026

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