GENERAL INFO

Title: 55__cyclo_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477630
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: -587.428357904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4772 18.4249 -0.8682 19.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8274 1.9551 -85.5986 26.8439 -3.5214 -7.4167

JOB |

Energies

Energy Value Units
SCF Done: -587.428357904 Eh
Zero-point correction 0.326447 Eh
Thermal correction to Energy 0.340948 Eh
Thermal correction to Enthalpy 0.341892 Eh
Thermal correction to Gibbs Free Energy 0.285280 Eh
Sum of electronic and zero-point Energies -587.101911 Eh
Sum of electronic and thermal Energies -587.087410 Eh
Sum of electronic and thermal Enthalpies -587.086466 Eh
Sum of electronic and thermal Free Energies -587.143078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4772 18.4249 -0.8682 19.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8274 1.9551 -85.5986 26.8439 -3.5214 -7.4167

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