GENERAL INFO

Title: 000211892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26FNO2
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: -967.211224593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2193 -0.0664 0.0118 3.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2968 -138.0480 -126.1044 -1.8658 0.0958 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -967.211225828 Eh
Zero-point correction 0.398347 Eh
Thermal correction to Energy 0.422190 Eh
Thermal correction to Enthalpy 0.423134 Eh
Thermal correction to Gibbs Free Energy 0.339853 Eh
Sum of electronic and zero-point Energies -966.812879 Eh
Sum of electronic and thermal Energies -966.789036 Eh
Sum of electronic and thermal Enthalpies -966.788092 Eh
Sum of electronic and thermal Free Energies -966.871373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2195 0.0560 0.0001 3.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5431 -138.0343 -126.1038 -1.8061 0.0068 -0.0027

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