GENERAL INFO

Title: 52__4meborinane_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477601
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: -744.676113108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5465 18.4183 0.1119 19.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0268 -20.6010 -111.4518 25.8109 -0.5501 -0.7150

JOB |

Energies

Energy Value Units
SCF Done: -744.676113108 Eh
Zero-point correction 0.439615 Eh
Thermal correction to Energy 0.459342 Eh
Thermal correction to Enthalpy 0.460286 Eh
Thermal correction to Gibbs Free Energy 0.394312 Eh
Sum of electronic and zero-point Energies -744.236498 Eh
Sum of electronic and thermal Energies -744.216771 Eh
Sum of electronic and thermal Enthalpies -744.215827 Eh
Sum of electronic and thermal Free Energies -744.281801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5465 18.4183 0.1119 19.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0268 -20.6010 -111.4518 25.8109 -0.5501 -0.7150

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