GENERAL INFO

Title: 000136280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 9 P 1
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: -1353.11331518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0314 -1.3880 1.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8472 -81.8264 -78.2644 0.0086 0.0007 0.0658

JOB |

Energies

Energy Value Units
SCF Done: -1353.11333017 Eh
Zero-point correction 0.038659 Eh
Thermal correction to Energy 0.052413 Eh
Thermal correction to Enthalpy 0.053357 Eh
Thermal correction to Gibbs Free Energy -0.003572 Eh
Sum of electronic and zero-point Energies -1353.074671 Eh
Sum of electronic and thermal Energies -1353.060917 Eh
Sum of electronic and thermal Enthalpies -1353.059973 Eh
Sum of electronic and thermal Free Energies -1353.116902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.0013 -1.3885 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8504 -81.8241 -78.3996 0.0026 0.0021 -0.0085

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