GENERAL INFO

Title: DIFP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342811
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C6H14FO3P
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -904.099509442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8283 4.9803 -5.0762 8.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4175 -107.0266 -82.9577 -5.3718 7.3576 40.7832

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Energies

Energy Value Units
SCF Done: -904.099509442 Eh
Zero-point correction 0.200045 Eh
Thermal correction to Energy 0.214764 Eh
Thermal correction to Enthalpy 0.215708 Eh
Thermal correction to Gibbs Free Energy 0.158886 Eh
Sum of electronic and zero-point Energies -903.899465 Eh
Sum of electronic and thermal Energies -903.884746 Eh
Sum of electronic and thermal Enthalpies -903.883802 Eh
Sum of electronic and thermal Free Energies -903.940623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8283 4.9803 -5.0762 8.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4175 -107.0266 -82.9577 -5.3719 7.3576 40.7831

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