GENERAL INFO

Title: 55__cyclo_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477740
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H21BN
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: -587.681457004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9429 -11.2073 3.5588 24.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9325 -141.8793 -108.9671 -58.7426 17.1795 7.6285

JOB |

Energies

Energy Value Units
SCF Done: -587.681457004 Eh
Zero-point correction 0.317445 Eh
Thermal correction to Energy 0.331886 Eh
Thermal correction to Enthalpy 0.332830 Eh
Thermal correction to Gibbs Free Energy 0.276739 Eh
Sum of electronic and zero-point Energies -587.364012 Eh
Sum of electronic and thermal Energies -587.349571 Eh
Sum of electronic and thermal Enthalpies -587.348627 Eh
Sum of electronic and thermal Free Energies -587.404718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9429 -11.2073 3.5588 24.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9325 -141.8793 -108.9671 -58.7426 17.1795 7.6285

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