GENERAL INFO

Title: 000255859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18FNO3
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: -771.165976406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5780 1.3176 2.2134 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7876 -85.3884 -101.0581 -1.6892 1.3761 -4.6756

JOB |

Energies

Energy Value Units
SCF Done: -771.165961997 Eh
Zero-point correction 0.270525 Eh
Thermal correction to Energy 0.288099 Eh
Thermal correction to Enthalpy 0.289044 Eh
Thermal correction to Gibbs Free Energy 0.224772 Eh
Sum of electronic and zero-point Energies -770.895437 Eh
Sum of electronic and thermal Energies -770.877863 Eh
Sum of electronic and thermal Enthalpies -770.876918 Eh
Sum of electronic and thermal Free Energies -770.941190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6934 -1.4191 -2.0601 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9661 -86.0518 -99.8640 1.1355 -3.0248 -5.4537

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