GENERAL INFO

Title: DIP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342806
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C6H14O4P
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: -1 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: -879.623563042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7781 21.2862 -15.8310 26.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6104 -173.9484 -117.5332 -4.5274 10.5762 73.0303

JOB |

Energies

Energy Value Units
SCF Done: -879.623563042 Eh
Zero-point correction 0.200034 Eh
Thermal correction to Energy 0.214552 Eh
Thermal correction to Enthalpy 0.215496 Eh
Thermal correction to Gibbs Free Energy 0.159240 Eh
Sum of electronic and zero-point Energies -879.423529 Eh
Sum of electronic and thermal Energies -879.409011 Eh
Sum of electronic and thermal Enthalpies -879.408067 Eh
Sum of electronic and thermal Free Energies -879.464323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7781 21.2862 -15.8310 26.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6104 -173.9483 -117.5332 -4.5274 10.5762 73.0303

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