GENERAL INFO

Title: 47__me_tetramethylbenzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478018
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H30BN
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: -745.282003966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 -3.8580 0.6339 4.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3885 -125.1503 -120.5929 -20.2838 3.7927 0.1169

JOB |

Energies

Energy Value Units
SCF Done: -745.283464561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7935 -2.9027 0.4908 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4896 -123.5917 -121.2163 -14.5566 2.9470 -0.0526

JOB |

Energies

Energy Value Units
SCF Done: -745.283464561 Eh
Zero-point correction 0.441423 Eh
Thermal correction to Energy 0.461111 Eh
Thermal correction to Enthalpy 0.462055 Eh
Thermal correction to Gibbs Free Energy 0.396745 Eh
Sum of electronic and zero-point Energies -744.842042 Eh
Sum of electronic and thermal Energies -744.822354 Eh
Sum of electronic and thermal Enthalpies -744.821410 Eh
Sum of electronic and thermal Free Energies -744.886720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7935 -2.9027 0.4908 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4896 -123.5917 -121.2163 -14.5566 2.9470 -0.0526

JOB |

Energies

Energy Value Units
SCF Done: -745.435092388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1448 -3.2712 0.5567 3.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0263 -126.5966 -123.8477 -16.3615 3.3368 -0.0515

JOB |

Energies

Energy Value Units
SCF Done: -745.435092388 Eh
Zero-point correction 0.438443 Eh
Thermal correction to Energy 0.458234 Eh
Thermal correction to Enthalpy 0.459178 Eh
Thermal correction to Gibbs Free Energy 0.393602 Eh
Sum of electronic and zero-point Energies -744.996649 Eh
Sum of electronic and thermal Energies -744.976859 Eh
Sum of electronic and thermal Enthalpies -744.975915 Eh
Sum of electronic and thermal Free Energies -745.041491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1448 -3.2712 0.5567 3.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0263 -126.5966 -123.8477 -16.3615 3.3368 -0.0515

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