GENERAL INFO

Title: 41__borole_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477943
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H16BN
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: -546.260734730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7932 -4.0443 0.6832 4.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0297 -90.1696 -84.1428 -19.7256 2.9422 0.3082

JOB |

Energies

Energy Value Units
SCF Done: -546.257703261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 -1.6867 0.2901 1.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2564 -80.9474 -84.3805 -8.1141 -0.4013 -0.9488

JOB |

Energies

Energy Value Units
SCF Done: -546.257703261 Eh
Zero-point correction 0.250306 Eh
Thermal correction to Energy 0.263823 Eh
Thermal correction to Enthalpy 0.264767 Eh
Thermal correction to Gibbs Free Energy 0.210470 Eh
Sum of electronic and zero-point Energies -546.007398 Eh
Sum of electronic and thermal Energies -545.993880 Eh
Sum of electronic and thermal Enthalpies -545.992936 Eh
Sum of electronic and thermal Free Energies -546.047233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 -1.6867 0.2901 1.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2564 -80.9474 -84.3805 -8.1141 -0.4013 -0.9488

JOB |

Energies

Energy Value Units
SCF Done: -546.376773964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9421 -1.5672 0.3929 1.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6764 -82.1014 -86.8293 -7.4110 -0.1911 -0.8061

JOB |

Energies

Energy Value Units
SCF Done: -546.376773964 Eh
Zero-point correction 0.248571 Eh
Thermal correction to Energy 0.262122 Eh
Thermal correction to Enthalpy 0.263067 Eh
Thermal correction to Gibbs Free Energy 0.208845 Eh
Sum of electronic and zero-point Energies -546.128203 Eh
Sum of electronic and thermal Energies -546.114652 Eh
Sum of electronic and thermal Enthalpies -546.113707 Eh
Sum of electronic and thermal Free Energies -546.167929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9421 -1.5672 0.3929 1.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6764 -82.1014 -86.8293 -7.4110 -0.1911 -0.8061

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