GENERAL INFO

Title: 46__cl_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477727
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H11BCl2N
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: -1311.50691927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0303 -9.3479 -1.3662 18.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2124 -105.9591 -99.5294 -31.2771 -3.4277 -1.5460

JOB |

Energies

Energy Value Units
SCF Done: -1311.50691927 Eh
Zero-point correction 0.181312 Eh
Thermal correction to Energy 0.193378 Eh
Thermal correction to Enthalpy 0.194323 Eh
Thermal correction to Gibbs Free Energy 0.142580 Eh
Sum of electronic and zero-point Energies -1311.325607 Eh
Sum of electronic and thermal Energies -1311.313541 Eh
Sum of electronic and thermal Enthalpies -1311.312597 Eh
Sum of electronic and thermal Free Energies -1311.364340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0303 -9.3479 -1.3662 18.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2124 -105.9591 -99.5294 -31.2771 -3.4277 -1.5460

JOB |

Energies

Energy Value Units
SCF Done: -1311.66246680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9561 -9.2068 -1.4610 18.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7521 -107.4658 -102.7837 -30.5834 -3.3328 -2.1678

JOB |

Energies

Energy Value Units
SCF Done: -1311.66246680 Eh
Zero-point correction 0.179885 Eh
Thermal correction to Energy 0.192068 Eh
Thermal correction to Enthalpy 0.193012 Eh
Thermal correction to Gibbs Free Energy 0.140920 Eh
Sum of electronic and zero-point Energies -1311.482582 Eh
Sum of electronic and thermal Energies -1311.470399 Eh
Sum of electronic and thermal Enthalpies -1311.469455 Eh
Sum of electronic and thermal Free Energies -1311.521547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9561 -9.2068 -1.4610 18.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7521 -107.4658 -102.7837 -30.5834 -3.3328 -2.1678

Report data Creative Commons License
This HTML file Creative Commons License