GENERAL INFO

Title: 000146246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 1 O 6 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: -1256.27179335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2094 1.2188 2.4242 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6334 -122.1723 -110.8771 -0.4044 -16.5906 -4.6562

JOB |

Energies

Energy Value Units
SCF Done: -1256.27174711 Eh
Zero-point correction 0.171121 Eh
Thermal correction to Energy 0.189624 Eh
Thermal correction to Enthalpy 0.190568 Eh
Thermal correction to Gibbs Free Energy 0.122959 Eh
Sum of electronic and zero-point Energies -1256.100626 Eh
Sum of electronic and thermal Energies -1256.082123 Eh
Sum of electronic and thermal Enthalpies -1256.081179 Eh
Sum of electronic and thermal Free Energies -1256.148788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3095 -1.4290 -2.2507 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1726 -122.2875 -110.1859 6.5967 15.2840 -1.5074

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