GENERAL INFO

Title: 49__f_tetramethylbenzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477537
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H22BF2N
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -864.049299153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 0.8675 0.7401 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4640 -103.6756 -111.8826 -1.6823 0.6834 0.1752

JOB |

Energies

Energy Value Units
SCF Done: -864.049299153 Eh
Zero-point correction 0.355285 Eh
Thermal correction to Energy 0.373417 Eh
Thermal correction to Enthalpy 0.374361 Eh
Thermal correction to Gibbs Free Energy 0.310488 Eh
Sum of electronic and zero-point Energies -863.694014 Eh
Sum of electronic and thermal Energies -863.675882 Eh
Sum of electronic and thermal Enthalpies -863.674938 Eh
Sum of electronic and thermal Free Energies -863.738811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 0.8675 0.7401 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4640 -103.6755 -111.8826 -1.6823 0.6834 0.1752

JOB |

Energies

Energy Value Units
SCF Done: -864.249841044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 1.2861 0.8399 2.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2354 -103.3284 -114.1589 -1.6155 0.9802 0.0789

JOB |

Energies

Energy Value Units
SCF Done: -864.249841044 Eh
Zero-point correction 0.352731 Eh
Thermal correction to Energy 0.370954 Eh
Thermal correction to Enthalpy 0.371899 Eh
Thermal correction to Gibbs Free Energy 0.307706 Eh
Sum of electronic and zero-point Energies -863.897110 Eh
Sum of electronic and thermal Energies -863.878887 Eh
Sum of electronic and thermal Enthalpies -863.877942 Eh
Sum of electronic and thermal Free Energies -863.942135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 1.2861 0.8399 2.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2354 -103.3284 -114.1589 -1.6155 0.9802 0.0789

JOB |

Energies

Energy Value Units
SCF Done: -864.249841044 Eh

Energy Value Units
HF -864.249841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 1.2861 0.8399 2.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2354 -103.3284 -114.1589 -1.6155 0.9802 0.0789

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