GENERAL INFO

Title: 70__f_benzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477523
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H14BF2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -707.000193110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 1.9658 -0.3743 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1871 -70.1418 -88.2119 -0.9049 0.7767 -3.5850

JOB |

Energies

Energy Value Units
SCF Done: -707.000193110 Eh
Zero-point correction 0.241192 Eh
Thermal correction to Energy 0.254023 Eh
Thermal correction to Enthalpy 0.254967 Eh
Thermal correction to Gibbs Free Energy 0.201394 Eh
Sum of electronic and zero-point Energies -706.759001 Eh
Sum of electronic and thermal Energies -706.746170 Eh
Sum of electronic and thermal Enthalpies -706.745226 Eh
Sum of electronic and thermal Free Energies -706.798800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 1.9658 -0.3743 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1871 -70.1418 -88.2119 -0.9049 0.7767 -3.5850

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