GENERAL INFO

Title: 50__ipr_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478000
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H26BN
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: -628.561588968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2627 -1.5419 0.5005 1.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2805 -101.0036 -104.7650 -8.7844 3.7256 -0.8561

JOB |

Energies

Energy Value Units
SCF Done: -628.561221451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 -1.8509 0.6406 2.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5315 -102.3459 -105.0557 -9.8113 4.4324 -0.6833

JOB |

Energies

Energy Value Units
SCF Done: -628.561221451 Eh
Zero-point correction 0.375273 Eh
Thermal correction to Energy 0.393834 Eh
Thermal correction to Enthalpy 0.394778 Eh
Thermal correction to Gibbs Free Energy 0.330441 Eh
Sum of electronic and zero-point Energies -628.185949 Eh
Sum of electronic and thermal Energies -628.167388 Eh
Sum of electronic and thermal Enthalpies -628.166443 Eh
Sum of electronic and thermal Free Energies -628.230781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 -1.8509 0.6406 2.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5315 -102.3459 -105.0557 -9.8113 4.4324 -0.6833

JOB |

Energies

Energy Value Units
SCF Done: -628.691316783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7723 -1.6876 0.6764 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4583 -103.8084 -107.6369 -8.8503 4.5670 -0.6493

JOB |

Energies

Energy Value Units
SCF Done: -628.691316783 Eh
Zero-point correction 0.372445 Eh
Thermal correction to Energy 0.391173 Eh
Thermal correction to Enthalpy 0.392117 Eh
Thermal correction to Gibbs Free Energy 0.327343 Eh
Sum of electronic and zero-point Energies -628.318872 Eh
Sum of electronic and thermal Energies -628.300144 Eh
Sum of electronic and thermal Enthalpies -628.299200 Eh
Sum of electronic and thermal Free Energies -628.363974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7723 -1.6876 0.6764 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4583 -103.8084 -107.6369 -8.8503 4.5670 -0.6493

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