GENERAL INFO

Title: 48__f_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477862
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H12BF2N
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: -591.442566110 Eh

Energy Value Units
HF -591.4425661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9446 -10.7296 0.2031 11.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9201 -98.1640 -71.9551 -52.6698 0.1429 3.4900

JOB |

Energies

Energy Value Units
SCF Done: -591.442566110 Eh

Energy Value Units
HF -591.4425661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9446 -10.7296 0.2031 11.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9201 -98.1640 -71.9551 -52.6698 0.1429 3.4900

JOB |

Energies

Energy Value Units
SCF Done: -591.285929305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9281 -9.8694 -0.3179 10.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8345 -93.2363 -70.0693 -48.5177 -2.5121 1.7672

JOB |

Energies

Energy Value Units
SCF Done: -591.285929305 Eh
Zero-point correction 0.198764 Eh
Thermal correction to Energy 0.210218 Eh
Thermal correction to Enthalpy 0.211162 Eh
Thermal correction to Gibbs Free Energy 0.161367 Eh
Sum of electronic and zero-point Energies -591.087165 Eh
Sum of electronic and thermal Energies -591.075711 Eh
Sum of electronic and thermal Enthalpies -591.074767 Eh
Sum of electronic and thermal Free Energies -591.124562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9281 -9.8694 -0.3179 10.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8344 -93.2363 -70.0693 -48.5177 -2.5121 1.7672

JOB |

Energies

Energy Value Units
SCF Done: -591.442581178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9509 -10.7408 0.2020 11.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8597 -98.1771 -71.9571 -52.7117 0.1383 3.4852

JOB |

Energies

Energy Value Units
SCF Done: -591.442581178 Eh
Zero-point correction 0.197049 Eh
Thermal correction to Energy 0.208704 Eh
Thermal correction to Enthalpy 0.209648 Eh
Thermal correction to Gibbs Free Energy 0.159276 Eh
Sum of electronic and zero-point Energies -591.245532 Eh
Sum of electronic and thermal Energies -591.233877 Eh
Sum of electronic and thermal Enthalpies -591.232933 Eh
Sum of electronic and thermal Free Energies -591.283305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9509 -10.7408 0.2020 11.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8597 -98.1771 -71.9571 -52.7117 0.1383 3.4852

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