GENERAL INFO

Title: 52__4meborinane_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477711
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H29BN
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -744.933205854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.7360 -12.2059 1.8279 24.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5975 -174.3536 -143.9379 -61.1526 10.0183 3.2403

JOB |

Energies

Energy Value Units
SCF Done: -744.933205854 Eh
Zero-point correction 0.430251 Eh
Thermal correction to Energy 0.449791 Eh
Thermal correction to Enthalpy 0.450735 Eh
Thermal correction to Gibbs Free Energy 0.385334 Eh
Sum of electronic and zero-point Energies -744.502954 Eh
Sum of electronic and thermal Energies -744.483415 Eh
Sum of electronic and thermal Enthalpies -744.482471 Eh
Sum of electronic and thermal Free Energies -744.547872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.7360 -12.2059 1.8279 24.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5974 -174.3536 -143.9379 -61.1526 10.0183 3.2403

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