GENERAL INFO

Title: 50__ipr_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477554
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H24BN
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -627.391112980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6000 1.0670 -0.2294 1.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8714 -88.4865 -100.5648 -0.3631 0.1558 -3.8668

JOB |

Energies

Energy Value Units
SCF Done: -627.391112980 Eh
Zero-point correction 0.359580 Eh
Thermal correction to Energy 0.377965 Eh
Thermal correction to Enthalpy 0.378909 Eh
Thermal correction to Gibbs Free Energy 0.314275 Eh
Sum of electronic and zero-point Energies -627.031533 Eh
Sum of electronic and thermal Energies -627.013148 Eh
Sum of electronic and thermal Enthalpies -627.012204 Eh
Sum of electronic and thermal Free Energies -627.076838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6000 1.0670 -0.2294 1.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8714 -88.4865 -100.5648 -0.3631 0.1558 -3.8668

JOB |

Energies

Energy Value Units
SCF Done: -627.520464231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4332 1.0827 -0.2211 1.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3581 -90.3898 -102.8705 -0.0683 0.1899 -3.9750

JOB |

Energies

Energy Value Units
SCF Done: -627.520464231 Eh
Zero-point correction 0.357111 Eh
Thermal correction to Energy 0.375539 Eh
Thermal correction to Enthalpy 0.376483 Eh
Thermal correction to Gibbs Free Energy 0.311899 Eh
Sum of electronic and zero-point Energies -627.163354 Eh
Sum of electronic and thermal Energies -627.144925 Eh
Sum of electronic and thermal Enthalpies -627.143981 Eh
Sum of electronic and thermal Free Energies -627.208566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4332 1.0827 -0.2211 1.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3581 -90.3898 -102.8705 -0.0683 0.1899 -3.9750

JOB |

Energies

Energy Value Units
SCF Done: -627.520464231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4332 1.0827 -0.2211 1.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3581 -90.3898 -102.8705 -0.0683 0.1899 -3.9750

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