GENERAL INFO

Title: 000272297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FNO
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: -656.540470393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2853 -1.3883 0.1566 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2927 -86.9269 -85.0626 15.8673 -3.1233 -0.8005

JOB |

Energies

Energy Value Units
SCF Done: -656.540439226 Eh
Zero-point correction 0.226042 Eh
Thermal correction to Energy 0.240154 Eh
Thermal correction to Enthalpy 0.241098 Eh
Thermal correction to Gibbs Free Energy 0.184542 Eh
Sum of electronic and zero-point Energies -656.314398 Eh
Sum of electronic and thermal Energies -656.300285 Eh
Sum of electronic and thermal Enthalpies -656.299341 Eh
Sum of electronic and thermal Free Energies -656.355897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2552 1.4282 0.2238 2.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1556 -87.1849 -85.5342 -15.8703 -0.4091 -1.3164

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