GENERAL INFO

Title: 52__4meborinane_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477489
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: -744.101930746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4581 1.5581 0.1206 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5349 -101.0136 -122.9638 3.2798 1.2612 -1.3324

JOB |

Energies

Energy Value Units
SCF Done: -744.101930746 Eh
Zero-point correction 0.426025 Eh
Thermal correction to Energy 0.445865 Eh
Thermal correction to Enthalpy 0.446809 Eh
Thermal correction to Gibbs Free Energy 0.380228 Eh
Sum of electronic and zero-point Energies -743.675906 Eh
Sum of electronic and thermal Energies -743.656066 Eh
Sum of electronic and thermal Enthalpies -743.655122 Eh
Sum of electronic and thermal Free Energies -743.721703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4581 1.5581 0.1206 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5349 -101.0136 -122.9638 3.2798 1.2612 -1.3324

JOB |

Energies

Energy Value Units
SCF Done: -744.253760281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7615 1.6459 0.0658 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6975 -102.4973 -125.6956 4.0076 1.2396 -1.6255

JOB |

Energies

Energy Value Units
SCF Done: -744.253760281 Eh
Zero-point correction 0.423006 Eh
Thermal correction to Energy 0.442982 Eh
Thermal correction to Enthalpy 0.443927 Eh
Thermal correction to Gibbs Free Energy 0.377050 Eh
Sum of electronic and zero-point Energies -743.830754 Eh
Sum of electronic and thermal Energies -743.810778 Eh
Sum of electronic and thermal Enthalpies -743.809834 Eh
Sum of electronic and thermal Free Energies -743.876710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7615 1.6459 0.0658 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6975 -102.4973 -125.6956 4.0076 1.2396 -1.6255

JOB |

Energies

Energy Value Units
SCF Done: -744.253760281 Eh

Energy Value Units
HF -744.2537603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7615 1.6459 0.0658 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6975 -102.4973 -125.6956 4.0076 1.2396 -1.6255

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