GENERAL INFO

Title: 48__f_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477528
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H10BF2N
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -590.108977522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1089 2.0029 -0.1373 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6539 -49.7757 -69.1436 -1.1932 1.4285 -2.0065

JOB |

Energies

Energy Value Units
SCF Done: -590.108977522 Eh
Zero-point correction 0.175569 Eh
Thermal correction to Energy 0.186861 Eh
Thermal correction to Enthalpy 0.187805 Eh
Thermal correction to Gibbs Free Energy 0.138107 Eh
Sum of electronic and zero-point Energies -589.933409 Eh
Sum of electronic and thermal Energies -589.922117 Eh
Sum of electronic and thermal Enthalpies -589.921173 Eh
Sum of electronic and thermal Free Energies -589.970871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1089 2.0029 -0.1373 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6539 -49.7757 -69.1436 -1.1932 1.4285 -2.0065

JOB |

Energies

Energy Value Units
SCF Done: -590.259999604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5298 2.2968 -0.2294 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1507 -49.5462 -71.2045 -1.5027 1.3838 -2.3811

JOB |

Energies

Energy Value Units
SCF Done: -590.259999604 Eh
Zero-point correction 0.174395 Eh
Thermal correction to Energy 0.185668 Eh
Thermal correction to Enthalpy 0.186612 Eh
Thermal correction to Gibbs Free Energy 0.137064 Eh
Sum of electronic and zero-point Energies -590.085605 Eh
Sum of electronic and thermal Energies -590.074332 Eh
Sum of electronic and thermal Enthalpies -590.073387 Eh
Sum of electronic and thermal Free Energies -590.122936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5298 2.2968 -0.2294 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1507 -49.5462 -71.2045 -1.5027 1.3838 -2.3811

JOB |

Energies

Energy Value Units
SCF Done: -590.259999604 Eh

Energy Value Units
HF -590.2599996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5298 2.2968 -0.2294 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1507 -49.5462 -71.2045 -1.5027 1.3838 -2.3811

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