GENERAL INFO

Title: 000276098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30F4O6P2
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: -2159.02649684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 7.2313 -0.0630 7.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7166 -187.7436 -186.2114 -0.2491 -19.5925 0.0963

JOB |

Energies

Energy Value Units
SCF Done: -2159.02640205 Eh
Zero-point correction 0.451761 Eh
Thermal correction to Energy 0.487310 Eh
Thermal correction to Enthalpy 0.488254 Eh
Thermal correction to Gibbs Free Energy 0.380841 Eh
Sum of electronic and zero-point Energies -2158.574641 Eh
Sum of electronic and thermal Energies -2158.539092 Eh
Sum of electronic and thermal Enthalpies -2158.538148 Eh
Sum of electronic and thermal Free Energies -2158.645562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1211 7.2309 0.0133 7.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7587 -188.0778 -181.1608 0.1093 -21.0176 -0.2564

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