GENERAL INFO

Title: 71__me_benzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477558
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H20BN
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: -586.896909448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1695 1.4186 -0.2310 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4379 -76.2414 -92.7444 2.1249 1.4166 -3.6883

JOB |

Energies

Energy Value Units
SCF Done: -586.896909448 Eh
Zero-point correction 0.311055 Eh
Thermal correction to Energy 0.325847 Eh
Thermal correction to Enthalpy 0.326791 Eh
Thermal correction to Gibbs Free Energy 0.269566 Eh
Sum of electronic and zero-point Energies -586.585854 Eh
Sum of electronic and thermal Energies -586.571063 Eh
Sum of electronic and thermal Enthalpies -586.570118 Eh
Sum of electronic and thermal Free Energies -586.627344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1695 1.4186 -0.2310 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4379 -76.2414 -92.7444 2.1249 1.4166 -3.6883

JOB |

Energies

Energy Value Units
SCF Done: -587.018617057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 1.6068 -0.3179 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8889 -76.6332 -94.8586 2.9434 1.5283 -4.3295

JOB |

Energies

Energy Value Units
SCF Done: -587.018617057 Eh
Zero-point correction 0.308506 Eh
Thermal correction to Energy 0.323539 Eh
Thermal correction to Enthalpy 0.324483 Eh
Thermal correction to Gibbs Free Energy 0.266346 Eh
Sum of electronic and zero-point Energies -586.710111 Eh
Sum of electronic and thermal Energies -586.695078 Eh
Sum of electronic and thermal Enthalpies -586.694134 Eh
Sum of electronic and thermal Free Energies -586.752271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 1.6068 -0.3179 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8889 -76.6332 -94.8586 2.9434 1.5283 -4.3295

JOB |

Energies

Energy Value Units
SCF Done: -587.018617057 Eh

Energy Value Units
HF -587.0186171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 1.6068 -0.3179 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8889 -76.6332 -94.8586 2.9434 1.5283 -4.3295

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