GENERAL INFO

Title: 44__ethy_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477743
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: -544.632927272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9850 -10.5239 -1.7532 17.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7782 -113.2548 -94.9127 -31.7710 -3.7297 -5.0005

JOB |

Energies

Energy Value Units
SCF Done: -544.632927272 Eh
Zero-point correction 0.215145 Eh
Thermal correction to Energy 0.229225 Eh
Thermal correction to Enthalpy 0.230169 Eh
Thermal correction to Gibbs Free Energy 0.174923 Eh
Sum of electronic and zero-point Energies -544.417782 Eh
Sum of electronic and thermal Energies -544.403703 Eh
Sum of electronic and thermal Enthalpies -544.402758 Eh
Sum of electronic and thermal Free Energies -544.458004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9850 -10.5239 -1.7532 17.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7782 -113.2548 -94.9127 -31.7710 -3.7297 -5.0005

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