GENERAL INFO

Title: 43__me_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477897
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H18BN
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: -471.456363673 Eh

Energy Value Units
HF -471.4563637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5536 -8.7441 0.6861 9.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1652 -97.2404 -80.4846 -43.3345 3.6412 0.8514

JOB |

Energies

Energy Value Units
SCF Done: -471.456363673 Eh

Energy Value Units
HF -471.4563637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5536 -8.7441 0.6861 9.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1652 -97.2404 -80.4846 -43.3345 3.6412 0.8514

JOB |

Energies

Energy Value Units
SCF Done: -471.355119628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3438 -8.5361 0.7048 9.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7103 -94.7401 -77.9831 -42.4528 3.6631 0.8312

JOB |

Energies

Energy Value Units
SCF Done: -471.355119628 Eh
Zero-point correction 0.266488 Eh
Thermal correction to Energy 0.279777 Eh
Thermal correction to Enthalpy 0.280721 Eh
Thermal correction to Gibbs Free Energy 0.227538 Eh
Sum of electronic and zero-point Energies -471.088632 Eh
Sum of electronic and thermal Energies -471.075342 Eh
Sum of electronic and thermal Enthalpies -471.074398 Eh
Sum of electronic and thermal Free Energies -471.127582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3438 -8.5361 0.7048 9.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7103 -94.7401 -77.9831 -42.4528 3.6631 0.8312

JOB |

Energies

Energy Value Units
SCF Done: -471.456495768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 -8.7593 0.6880 9.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0838 -97.2673 -80.4881 -43.3923 3.6478 0.8565

JOB |

Energies

Energy Value Units
SCF Done: -471.456495768 Eh
Zero-point correction 0.264667 Eh
Thermal correction to Energy 0.278020 Eh
Thermal correction to Enthalpy 0.278964 Eh
Thermal correction to Gibbs Free Energy 0.225601 Eh
Sum of electronic and zero-point Energies -471.191829 Eh
Sum of electronic and thermal Energies -471.178476 Eh
Sum of electronic and thermal Enthalpies -471.177532 Eh
Sum of electronic and thermal Free Energies -471.230895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 -8.7593 0.6880 9.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0838 -97.2673 -80.4881 -43.3923 3.6478 0.8565

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