GENERAL INFO

Title: 45__me_aniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477669
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: -392.000654378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5072 18.3541 -1.1062 19.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3352 28.9727 -56.3684 25.3552 -3.9504 -10.2249

JOB |

Energies

Energy Value Units
SCF Done: -392.000654378 Eh
Zero-point correction 0.202816 Eh
Thermal correction to Energy 0.213318 Eh
Thermal correction to Enthalpy 0.214262 Eh
Thermal correction to Gibbs Free Energy 0.167395 Eh
Sum of electronic and zero-point Energies -391.797839 Eh
Sum of electronic and thermal Energies -391.787336 Eh
Sum of electronic and thermal Enthalpies -391.786392 Eh
Sum of electronic and thermal Free Energies -391.833260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5072 18.3541 -1.1062 19.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3352 28.9727 -56.3684 25.3552 -3.9504 -10.2249

JOB |

Energies

Energy Value Units
SCF Done: -392.081841916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 18.3450 -1.0907 19.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8570 28.1301 -57.4907 25.5750 -3.9094 -10.2125

JOB |

Energies

Energy Value Units
SCF Done: -392.081841916 Eh
Zero-point correction 0.201613 Eh
Thermal correction to Energy 0.212104 Eh
Thermal correction to Enthalpy 0.213048 Eh
Thermal correction to Gibbs Free Energy 0.166249 Eh
Sum of electronic and zero-point Energies -391.880229 Eh
Sum of electronic and thermal Energies -391.869738 Eh
Sum of electronic and thermal Enthalpies -391.868794 Eh
Sum of electronic and thermal Free Energies -391.915593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 18.3450 -1.0907 19.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8570 28.1301 -57.4907 25.5750 -3.9094 -10.2125

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