GENERAL INFO

Title: 000009950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 F 1 N 1 O 2
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: -927.953821585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4799 0.6821 1.8914 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3518 -123.2036 -118.9849 1.1215 4.3588 -3.3691

JOB |

Energies

Energy Value Units
SCF Done: -927.953810124 Eh
Zero-point correction 0.370584 Eh
Thermal correction to Energy 0.392736 Eh
Thermal correction to Enthalpy 0.393680 Eh
Thermal correction to Gibbs Free Energy 0.314569 Eh
Sum of electronic and zero-point Energies -927.583227 Eh
Sum of electronic and thermal Energies -927.561074 Eh
Sum of electronic and thermal Enthalpies -927.560130 Eh
Sum of electronic and thermal Free Energies -927.639241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4280 0.4649 2.0209 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2817 -122.5462 -119.6202 0.6037 3.9404 -3.8609

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