GENERAL INFO

Title: 000142011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 20 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: -3664.21433761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -0.0130 0.0080 0.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1868 -216.2979 -217.7995 0.0018 -0.0011 0.2936

JOB |

Energies

Energy Value Units
SCF Done: -3664.21433768 Eh
Zero-point correction 0.099527 Eh
Thermal correction to Energy 0.135353 Eh
Thermal correction to Enthalpy 0.136297 Eh
Thermal correction to Gibbs Free Energy 0.024911 Eh
Sum of electronic and zero-point Energies -3664.114811 Eh
Sum of electronic and thermal Energies -3664.078985 Eh
Sum of electronic and thermal Enthalpies -3664.078041 Eh
Sum of electronic and thermal Free Energies -3664.189426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -0.0464 -0.0079 0.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2973 -216.1890 -217.8001 0.0029 0.2919 -0.0051

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