GENERAL INFO

Title: 000258394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10FNO3
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: -614.218683417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2057 1.3407 -1.7352 2.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9866 -60.3251 -69.1827 0.9174 -0.9311 -7.0229

JOB |

Energies

Energy Value Units
SCF Done: -614.218656331 Eh
Zero-point correction 0.161907 Eh
Thermal correction to Energy 0.174276 Eh
Thermal correction to Enthalpy 0.175221 Eh
Thermal correction to Gibbs Free Energy 0.122874 Eh
Sum of electronic and zero-point Energies -614.056750 Eh
Sum of electronic and thermal Energies -614.044380 Eh
Sum of electronic and thermal Enthalpies -614.043436 Eh
Sum of electronic and thermal Free Energies -614.095782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5275 -1.2813 1.5120 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0580 -58.9922 -70.5667 -0.5794 1.1169 -6.2618

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