GENERAL INFO

Title: 53__tbu_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477926
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H30BN
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: -707.326114034 Eh

Energy Value Units
HF -707.326114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5704 -8.9037 2.1339 9.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5679 -140.6117 -125.4160 -45.3924 12.7785 1.4041

JOB |

Energies

Energy Value Units
SCF Done: -707.326114034 Eh

Energy Value Units
HF -707.326114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5704 -8.9037 2.1339 9.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5679 -140.6117 -125.4160 -45.3924 12.7785 1.4041

JOB |

Energies

Energy Value Units
SCF Done: -707.180847909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4159 -8.8442 2.0664 9.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5439 -137.9389 -122.4938 -44.8168 12.2609 1.5157

JOB |

Energies

Energy Value Units
SCF Done: -707.180847909 Eh
Zero-point correction 0.439689 Eh
Thermal correction to Energy 0.459845 Eh
Thermal correction to Enthalpy 0.460790 Eh
Thermal correction to Gibbs Free Energy 0.394109 Eh
Sum of electronic and zero-point Energies -706.741158 Eh
Sum of electronic and thermal Energies -706.721003 Eh
Sum of electronic and thermal Enthalpies -706.720058 Eh
Sum of electronic and thermal Free Energies -706.786738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4159 -8.8442 2.0664 9.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5439 -137.9389 -122.4938 -44.8168 12.2609 1.5157

JOB |

Energies

Energy Value Units
SCF Done: -707.326341423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5788 -8.9195 2.1376 9.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4987 -140.6504 -125.4216 -45.4496 12.7937 1.4091

JOB |

Energies

Energy Value Units
SCF Done: -707.326341423 Eh
Zero-point correction 0.436543 Eh
Thermal correction to Energy 0.456840 Eh
Thermal correction to Enthalpy 0.457784 Eh
Thermal correction to Gibbs Free Energy 0.390830 Eh
Sum of electronic and zero-point Energies -706.889798 Eh
Sum of electronic and thermal Energies -706.869501 Eh
Sum of electronic and thermal Enthalpies -706.868557 Eh
Sum of electronic and thermal Free Energies -706.935512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5788 -8.9195 2.1376 9.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4987 -140.6504 -125.4216 -45.4496 12.7937 1.4091

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