GENERAL INFO

Title: 57__cyclo5_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477737
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H19BN
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: -548.360254461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.5114 -10.3844 3.3332 26.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9943 -126.6828 -103.8635 -59.1985 19.2133 7.1409

JOB |

Energies

Energy Value Units
SCF Done: -548.360254461 Eh
Zero-point correction 0.288496 Eh
Thermal correction to Energy 0.301863 Eh
Thermal correction to Enthalpy 0.302807 Eh
Thermal correction to Gibbs Free Energy 0.248963 Eh
Sum of electronic and zero-point Energies -548.071759 Eh
Sum of electronic and thermal Energies -548.058392 Eh
Sum of electronic and thermal Enthalpies -548.057448 Eh
Sum of electronic and thermal Free Energies -548.111292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.5114 -10.3844 3.3332 26.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9943 -126.6828 -103.8635 -59.1985 19.2133 7.1409

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