GENERAL INFO

Title: 45__me_aniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H12BN
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: -391.590675155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1454 1.8107 0.1548 1.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4907 -43.2416 -64.3379 1.5547 0.8549 -1.7192

JOB |

Energies

Energy Value Units
SCF Done: -391.590675155 Eh
Zero-point correction 0.187325 Eh
Thermal correction to Energy 0.197792 Eh
Thermal correction to Enthalpy 0.198736 Eh
Thermal correction to Gibbs Free Energy 0.151933 Eh
Sum of electronic and zero-point Energies -391.403351 Eh
Sum of electronic and thermal Energies -391.392883 Eh
Sum of electronic and thermal Enthalpies -391.391939 Eh
Sum of electronic and thermal Free Energies -391.438743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1454 1.8107 0.1548 1.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4907 -43.2416 -64.3379 1.5547 0.8549 -1.7192

JOB |

Energies

Energy Value Units
SCF Done: -391.678562649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 1.7211 0.0989 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3522 -45.4568 -66.2743 1.6115 0.8486 -2.0122

JOB |

Energies

Energy Value Units
SCF Done: -391.678562649 Eh
Zero-point correction 0.186113 Eh
Thermal correction to Energy 0.196573 Eh
Thermal correction to Enthalpy 0.197517 Eh
Thermal correction to Gibbs Free Energy 0.150794 Eh
Sum of electronic and zero-point Energies -391.492449 Eh
Sum of electronic and thermal Energies -391.481990 Eh
Sum of electronic and thermal Enthalpies -391.481046 Eh
Sum of electronic and thermal Free Energies -391.527768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 1.7211 0.0989 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3522 -45.4568 -66.2743 1.6115 0.8486 -2.0122

JOB |

Energies

Energy Value Units
SCF Done: -391.678562649 Eh

Energy Value Units
HF -391.6785626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 1.7211 0.0989 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3522 -45.4568 -66.2743 1.6115 0.8486 -2.0122

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