GENERAL INFO

Title: 44__ethy_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477521
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H12BN
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: -543.931161864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 2.1071 -0.3886 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8127 -60.6234 -80.1871 0.3324 0.6863 -9.1467

JOB |

Energies

Energy Value Units
SCF Done: -543.931161864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 2.1071 -0.3886 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8127 -60.6234 -80.1871 0.3324 0.6863 -9.1467

JOB |

Energies

Energy Value Units
SCF Done: -543.931161864 Eh
Zero-point correction 0.207152 Eh
Thermal correction to Energy 0.221277 Eh
Thermal correction to Enthalpy 0.222221 Eh
Thermal correction to Gibbs Free Energy 0.166299 Eh
Sum of electronic and zero-point Energies -543.724010 Eh
Sum of electronic and thermal Energies -543.709885 Eh
Sum of electronic and thermal Enthalpies -543.708941 Eh
Sum of electronic and thermal Free Energies -543.764862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 2.1071 -0.3886 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8127 -60.6234 -80.1871 0.3324 0.6863 -9.1467

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