GENERAL INFO

Title: 000274224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FN2O5P
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: -1313.64434059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3625 9.3216 -2.8205 9.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6885 -118.5202 -125.3055 -4.9912 9.6167 5.2018

JOB |

Energies

Energy Value Units
SCF Done: -1313.64439063 Eh
Zero-point correction 0.221542 Eh
Thermal correction to Energy 0.239967 Eh
Thermal correction to Enthalpy 0.240911 Eh
Thermal correction to Gibbs Free Energy 0.173216 Eh
Sum of electronic and zero-point Energies -1313.422849 Eh
Sum of electronic and thermal Energies -1313.404424 Eh
Sum of electronic and thermal Enthalpies -1313.403479 Eh
Sum of electronic and thermal Free Energies -1313.471174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 0.5620 9.6707 9.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0180 -122.1036 -120.7236 -8.1187 -5.4735 -5.0218

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