GENERAL INFO

Title: 45__me_aniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477891
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H14BN
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: -392.752162764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8780 -8.0971 -0.0636 8.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9508 -82.0625 -67.1949 -39.6093 -1.2129 0.4253

JOB |

Energies

Energy Value Units
SCF Done: -392.752162764 Eh
Zero-point correction 0.209569 Eh
Thermal correction to Energy 0.219965 Eh
Thermal correction to Enthalpy 0.220909 Eh
Thermal correction to Gibbs Free Energy 0.174576 Eh
Sum of electronic and zero-point Energies -392.542593 Eh
Sum of electronic and thermal Energies -392.532198 Eh
Sum of electronic and thermal Enthalpies -392.531254 Eh
Sum of electronic and thermal Free Energies -392.577586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8780 -8.0971 -0.0636 8.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9508 -82.0625 -67.1949 -39.6093 -1.2129 0.4253

JOB |

Energies

Energy Value Units
SCF Done: -392.840131260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 -8.2361 -0.0230 8.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1777 -84.3357 -69.6432 -40.1257 -0.9418 0.4989

JOB |

Energies

Energy Value Units
SCF Done: -392.840131260 Eh
Zero-point correction 0.208205 Eh
Thermal correction to Energy 0.218643 Eh
Thermal correction to Enthalpy 0.219587 Eh
Thermal correction to Gibbs Free Energy 0.173201 Eh
Sum of electronic and zero-point Energies -392.631927 Eh
Sum of electronic and thermal Energies -392.621488 Eh
Sum of electronic and thermal Enthalpies -392.620544 Eh
Sum of electronic and thermal Free Energies -392.666930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 -8.2361 -0.0230 8.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1777 -84.3357 -69.6432 -40.1257 -0.9418 0.4989

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