GENERAL INFO

Title: 44__ethy_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477633
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H13BN
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: -544.356603037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8177 19.2301 -1.1084 20.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3865 27.1914 -75.2516 27.8381 -5.1007 -14.2354

JOB |

Energies

Energy Value Units
SCF Done: -544.356603037 Eh
Zero-point correction 0.223620 Eh
Thermal correction to Energy 0.237378 Eh
Thermal correction to Enthalpy 0.238322 Eh
Thermal correction to Gibbs Free Energy 0.183622 Eh
Sum of electronic and zero-point Energies -544.132984 Eh
Sum of electronic and thermal Energies -544.119225 Eh
Sum of electronic and thermal Enthalpies -544.118281 Eh
Sum of electronic and thermal Free Energies -544.172981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8177 19.2301 -1.1084 20.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3866 27.1913 -75.2516 27.8381 -5.1007 -14.2354

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