GENERAL INFO

Title: 000136235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 12 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: -2713.95279793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0001 0.0000 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9132 -146.9263 -151.8987 0.0002 0.0013 -0.1313

JOB |

Energies

Energy Value Units
SCF Done: -2713.95279854 Eh
Zero-point correction 0.055866 Eh
Thermal correction to Energy 0.079181 Eh
Thermal correction to Enthalpy 0.080125 Eh
Thermal correction to Gibbs Free Energy -0.000920 Eh
Sum of electronic and zero-point Energies -2713.896932 Eh
Sum of electronic and thermal Energies -2713.873617 Eh
Sum of electronic and thermal Enthalpies -2713.872673 Eh
Sum of electronic and thermal Free Energies -2713.953718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0051 0.0000 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9228 -146.9131 -151.9022 0.0000 0.0002 -0.0001

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