GENERAL INFO

Title: 47__me_tetramethylbenzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477572
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H28BN
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: -744.113870923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 0.5965 0.1528 0.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5715 -108.6909 -119.1425 0.8071 -0.6131 -0.3989

JOB |

Energies

Energy Value Units
SCF Done: -744.113870923 Eh
Zero-point correction 0.423805 Eh
Thermal correction to Energy 0.443846 Eh
Thermal correction to Enthalpy 0.444790 Eh
Thermal correction to Gibbs Free Energy 0.377859 Eh
Sum of electronic and zero-point Energies -743.690066 Eh
Sum of electronic and thermal Energies -743.670025 Eh
Sum of electronic and thermal Enthalpies -743.669081 Eh
Sum of electronic and thermal Free Energies -743.736012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 0.5965 0.1528 0.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5715 -108.6909 -119.1425 0.8071 -0.6131 -0.3989

JOB |

Energies

Energy Value Units
SCF Done: -744.264854124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 0.8011 0.1224 0.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7266 -109.3096 -121.6136 1.3136 -0.6408 -0.5433

JOB |

Energies

Energy Value Units
SCF Done: -744.264854124 Eh
Zero-point correction 0.420446 Eh
Thermal correction to Energy 0.440767 Eh
Thermal correction to Enthalpy 0.441711 Eh
Thermal correction to Gibbs Free Energy 0.373034 Eh
Sum of electronic and zero-point Energies -743.844408 Eh
Sum of electronic and thermal Energies -743.824087 Eh
Sum of electronic and thermal Enthalpies -743.823143 Eh
Sum of electronic and thermal Free Energies -743.891820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 0.8011 0.1224 0.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7266 -109.3096 -121.6136 1.3136 -0.6408 -0.5433

JOB |

Energies

Energy Value Units
SCF Done: -744.264854124 Eh

Energy Value Units
HF -744.2648541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 0.8011 0.1224 0.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7266 -109.3096 -121.6136 1.3136 -0.6408 -0.5433

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