GENERAL INFO

Title: 000254681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17FNO3P
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: -1149.81142826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5383 -0.7939 -5.4417 5.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4558 -104.1806 -114.4613 0.4241 0.2364 1.9503

JOB |

Energies

Energy Value Units
SCF Done: -1149.81143733 Eh
Zero-point correction 0.267575 Eh
Thermal correction to Energy 0.287614 Eh
Thermal correction to Enthalpy 0.288559 Eh
Thermal correction to Gibbs Free Energy 0.216117 Eh
Sum of electronic and zero-point Energies -1149.543863 Eh
Sum of electronic and thermal Energies -1149.523823 Eh
Sum of electronic and thermal Enthalpies -1149.522879 Eh
Sum of electronic and thermal Free Energies -1149.595320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 -0.5269 -5.4925 5.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3178 -104.2395 -115.3278 2.0825 0.8845 1.3462

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