GENERAL INFO

Title: 42__h_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477763
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H13BN
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: -392.219301500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4587 -11.5756 -2.7268 16.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7979 -94.9732 -71.0377 -29.5708 -6.6035 -7.6465

JOB |

Energies

Energy Value Units
SCF Done: -392.219301500 Eh
Zero-point correction 0.195336 Eh
Thermal correction to Energy 0.204819 Eh
Thermal correction to Enthalpy 0.205763 Eh
Thermal correction to Gibbs Free Energy 0.161551 Eh
Sum of electronic and zero-point Energies -392.023966 Eh
Sum of electronic and thermal Energies -392.014483 Eh
Sum of electronic and thermal Enthalpies -392.013538 Eh
Sum of electronic and thermal Free Energies -392.057750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4587 -11.5756 -2.7268 16.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7979 -94.9732 -71.0377 -29.5708 -6.6035 -7.6465

JOB |

Energies

Energy Value Units
SCF Done: -392.313685708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5997 -11.4315 -2.8267 16.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1688 -96.1852 -74.0581 -29.6079 -6.4881 -8.3206

JOB |

Energies

Energy Value Units
SCF Done: -392.313685708 Eh
Zero-point correction 0.193436 Eh
Thermal correction to Energy 0.203023 Eh
Thermal correction to Enthalpy 0.203967 Eh
Thermal correction to Gibbs Free Energy 0.159504 Eh
Sum of electronic and zero-point Energies -392.120250 Eh
Sum of electronic and thermal Energies -392.110663 Eh
Sum of electronic and thermal Enthalpies -392.109719 Eh
Sum of electronic and thermal Free Energies -392.154181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5997 -11.4315 -2.8267 16.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1688 -96.1852 -74.0581 -29.6079 -6.4881 -8.3206

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