GENERAL INFO

Title: 42__h_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477987
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H14BN
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: -392.706091929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 -2.3087 0.5502 2.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4543 -64.7315 -63.8958 -11.1333 2.5351 -0.3832

JOB |

Energies

Energy Value Units
SCF Done: -392.706091929 Eh
Zero-point correction 0.202151 Eh
Thermal correction to Energy 0.212369 Eh
Thermal correction to Enthalpy 0.213314 Eh
Thermal correction to Gibbs Free Energy 0.167629 Eh
Sum of electronic and zero-point Energies -392.503941 Eh
Sum of electronic and thermal Energies -392.493723 Eh
Sum of electronic and thermal Enthalpies -392.492778 Eh
Sum of electronic and thermal Free Energies -392.538463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 -2.3087 0.5502 2.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4543 -64.7315 -63.8958 -11.1333 2.5351 -0.3832

JOB |

Energies

Energy Value Units
SCF Done: -392.706106522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6847 -1.9143 0.5034 2.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6829 -63.5044 -63.5829 -9.5368 2.1324 -0.5514

JOB |

Energies

Energy Value Units
SCF Done: -392.706106522 Eh
Zero-point correction 0.201618 Eh
Thermal correction to Energy 0.212115 Eh
Thermal correction to Enthalpy 0.213059 Eh
Thermal correction to Gibbs Free Energy 0.166882 Eh
Sum of electronic and zero-point Energies -392.504488 Eh
Sum of electronic and thermal Energies -392.493992 Eh
Sum of electronic and thermal Enthalpies -392.493048 Eh
Sum of electronic and thermal Free Energies -392.539224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6847 -1.9143 0.5034 2.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6829 -63.5044 -63.5829 -9.5368 2.1324 -0.5514

JOB |

Energies

Energy Value Units
SCF Done: -392.790579185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -1.6558 0.5982 1.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2326 -63.8628 -65.0744 -8.1953 2.5011 -0.4912

JOB |

Energies

Energy Value Units
SCF Done: -392.790579185 Eh
Zero-point correction 0.199735 Eh
Thermal correction to Energy 0.210470 Eh
Thermal correction to Enthalpy 0.211414 Eh
Thermal correction to Gibbs Free Energy 0.164731 Eh
Sum of electronic and zero-point Energies -392.590844 Eh
Sum of electronic and thermal Energies -392.580109 Eh
Sum of electronic and thermal Enthalpies -392.579165 Eh
Sum of electronic and thermal Free Energies -392.625848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -1.6558 0.5982 1.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2326 -63.8628 -65.0744 -8.1953 2.5011 -0.4912

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