GENERAL INFO

Title: 41__borole_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477497
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H14BN
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: -545.091175937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.7619 -0.3547 2.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9682 -65.4896 -82.5113 0.2580 1.6450 -5.4395

JOB |

Energies

Energy Value Units
SCF Done: -545.091175937 Eh
Zero-point correction 0.235635 Eh
Thermal correction to Energy 0.248523 Eh
Thermal correction to Enthalpy 0.249467 Eh
Thermal correction to Gibbs Free Energy 0.196160 Eh
Sum of electronic and zero-point Energies -544.855541 Eh
Sum of electronic and thermal Energies -544.842653 Eh
Sum of electronic and thermal Enthalpies -544.841709 Eh
Sum of electronic and thermal Free Energies -544.895016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.7619 -0.3547 2.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9682 -65.4896 -82.5113 0.2580 1.6450 -5.4395

JOB |

Energies

Energy Value Units
SCF Done: -545.209314755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 1.9233 -0.4654 2.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3542 -66.5073 -84.8211 0.6155 1.6504 -6.3348

JOB |

Energies

Energy Value Units
SCF Done: -545.209314755 Eh
Zero-point correction 0.233894 Eh
Thermal correction to Energy 0.246831 Eh
Thermal correction to Enthalpy 0.247775 Eh
Thermal correction to Gibbs Free Energy 0.194383 Eh
Sum of electronic and zero-point Energies -544.975421 Eh
Sum of electronic and thermal Energies -544.962484 Eh
Sum of electronic and thermal Enthalpies -544.961540 Eh
Sum of electronic and thermal Free Energies -545.014932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 1.9233 -0.4654 2.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3542 -66.5073 -84.8211 0.6155 1.6504 -6.3348

JOB |

Energies

Energy Value Units
SCF Done: -545.209314755 Eh

Energy Value Units
HF -545.2093148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 1.9233 -0.4654 2.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3542 -66.5073 -84.8211 0.6155 1.6504 -6.3348

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