GENERAL INFO

Title: 000127270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 1 O 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: -1352.71889624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2830 -2.5233 -3.7795 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1115 -93.6608 -105.4671 -5.1754 0.5461 2.2808

JOB |

Energies

Energy Value Units
SCF Done: -1352.71889434 Eh
Zero-point correction 0.201947 Eh
Thermal correction to Energy 0.222147 Eh
Thermal correction to Enthalpy 0.223092 Eh
Thermal correction to Gibbs Free Energy 0.150850 Eh
Sum of electronic and zero-point Energies -1352.516947 Eh
Sum of electronic and thermal Energies -1352.496747 Eh
Sum of electronic and thermal Enthalpies -1352.495803 Eh
Sum of electronic and thermal Free Energies -1352.568044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2209 -2.4155 -3.9013 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2375 -94.2632 -105.4919 -5.5810 2.3770 2.3646

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