GENERAL INFO

Title: 56__bicyclo_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H26BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -704.750062801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8374 -3.5688 -0.0820 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8447 -119.2843 -114.3789 -16.6750 -1.5849 0.4882

JOB |

Energies

Energy Value Units
SCF Done: -704.750062801 Eh
Zero-point correction 0.395659 Eh
Thermal correction to Energy 0.412090 Eh
Thermal correction to Enthalpy 0.413034 Eh
Thermal correction to Gibbs Free Energy 0.352823 Eh
Sum of electronic and zero-point Energies -704.354404 Eh
Sum of electronic and thermal Energies -704.337973 Eh
Sum of electronic and thermal Enthalpies -704.337029 Eh
Sum of electronic and thermal Free Energies -704.397240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8374 -3.5688 -0.0820 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8448 -119.2843 -114.3790 -16.6750 -1.5849 0.4882

JOB |

Energies

Energy Value Units
SCF Done: -704.749661288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3208 -2.2204 -0.0929 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2226 -114.5931 -113.5691 -10.2528 -1.8269 0.7587

JOB |

Energies

Energy Value Units
SCF Done: -704.749661288 Eh
Zero-point correction 0.395360 Eh
Thermal correction to Energy 0.411875 Eh
Thermal correction to Enthalpy 0.412819 Eh
Thermal correction to Gibbs Free Energy 0.352952 Eh
Sum of electronic and zero-point Energies -704.354302 Eh
Sum of electronic and thermal Energies -704.337787 Eh
Sum of electronic and thermal Enthalpies -704.336842 Eh
Sum of electronic and thermal Free Energies -704.396709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3208 -2.2204 -0.0929 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2226 -114.5931 -113.5691 -10.2528 -1.8269 0.7587

JOB |

Energies

Energy Value Units
SCF Done: -704.893186197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8564 -2.8972 -0.1155 3.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8902 -119.2093 -116.5736 -13.3199 -1.7459 0.7122

JOB |

Energies

Energy Value Units
SCF Done: -704.893186197 Eh
Zero-point correction 0.393520 Eh
Thermal correction to Energy 0.409839 Eh
Thermal correction to Enthalpy 0.410784 Eh
Thermal correction to Gibbs Free Energy 0.351267 Eh
Sum of electronic and zero-point Energies -704.499666 Eh
Sum of electronic and thermal Energies -704.483347 Eh
Sum of electronic and thermal Enthalpies -704.482403 Eh
Sum of electronic and thermal Free Energies -704.541919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8564 -2.8972 -0.1155 3.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8902 -119.2093 -116.5736 -13.3199 -1.7459 0.7122

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