GENERAL INFO

Title: 48__f_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477640
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H11BF2N
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -590.535514189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0149 19.9224 -0.7754 20.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4152 33.4797 -60.0156 23.3980 -3.6004 -8.1902

JOB |

Energies

Energy Value Units
SCF Done: -590.535514189 Eh
Zero-point correction 0.191878 Eh
Thermal correction to Energy 0.202927 Eh
Thermal correction to Enthalpy 0.203871 Eh
Thermal correction to Gibbs Free Energy 0.155125 Eh
Sum of electronic and zero-point Energies -590.343636 Eh
Sum of electronic and thermal Energies -590.332587 Eh
Sum of electronic and thermal Enthalpies -590.331643 Eh
Sum of electronic and thermal Free Energies -590.380389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0149 19.9224 -0.7755 20.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4152 33.4797 -60.0156 23.3980 -3.6004 -8.1902

JOB |

Energies

Energy Value Units
SCF Done: -590.678640652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5672 20.1948 -0.7947 20.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3648 34.2695 -60.9887 22.8796 -3.7054 -8.3580

JOB |

Energies

Energy Value Units
SCF Done: -590.678640652 Eh
Zero-point correction 0.190735 Eh
Thermal correction to Energy 0.201782 Eh
Thermal correction to Enthalpy 0.202726 Eh
Thermal correction to Gibbs Free Energy 0.153907 Eh
Sum of electronic and zero-point Energies -590.487906 Eh
Sum of electronic and thermal Energies -590.476859 Eh
Sum of electronic and thermal Enthalpies -590.475915 Eh
Sum of electronic and thermal Free Energies -590.524734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5672 20.1948 -0.7947 20.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3648 34.2695 -60.9887 22.8796 -3.7054 -8.3580

Report data Creative Commons License
This HTML file Creative Commons License