GENERAL INFO

Title: 000256725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14FNO4
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: -843.921569918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9848 5.6301 -2.2354 6.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2235 -95.9195 -101.8097 9.2584 -1.0587 2.3984

JOB |

Energies

Energy Value Units
SCF Done: -843.921523150 Eh
Zero-point correction 0.230252 Eh
Thermal correction to Energy 0.247935 Eh
Thermal correction to Enthalpy 0.248879 Eh
Thermal correction to Gibbs Free Energy 0.181059 Eh
Sum of electronic and zero-point Energies -843.691271 Eh
Sum of electronic and thermal Energies -843.673588 Eh
Sum of electronic and thermal Enthalpies -843.672644 Eh
Sum of electronic and thermal Free Energies -843.740464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3052 5.8771 -0.8840 6.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2904 -97.7259 -100.4989 10.7386 -1.0031 1.9623

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