GENERAL INFO

Title: 000194145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 F 1 O 7 P 2
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: -1699.98299637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 1.3076 -5.3841 5.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8089 -140.3916 -130.4205 6.5001 8.9582 -0.5360

JOB |

Energies

Energy Value Units
SCF Done: -1699.98291341 Eh
Zero-point correction 0.291518 Eh
Thermal correction to Energy 0.316592 Eh
Thermal correction to Enthalpy 0.317536 Eh
Thermal correction to Gibbs Free Energy 0.234939 Eh
Sum of electronic and zero-point Energies -1699.691395 Eh
Sum of electronic and thermal Energies -1699.666322 Eh
Sum of electronic and thermal Enthalpies -1699.665377 Eh
Sum of electronic and thermal Free Energies -1699.747975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1235 -1.0867 5.4393 5.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0175 -143.1884 -132.8597 -2.8969 -7.7332 -4.2771

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