GENERAL INFO

Title: 50__ipr_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477776
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H25BN
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -628.059385521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5751 -10.1454 1.1519 23.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0383 -145.2145 -118.6016 -49.0423 4.6877 3.0093

JOB |

Energies

Energy Value Units
SCF Done: -628.059385521 Eh
Zero-point correction 0.367581 Eh
Thermal correction to Energy 0.385592 Eh
Thermal correction to Enthalpy 0.386537 Eh
Thermal correction to Gibbs Free Energy 0.323429 Eh
Sum of electronic and zero-point Energies -627.691804 Eh
Sum of electronic and thermal Energies -627.673793 Eh
Sum of electronic and thermal Enthalpies -627.672849 Eh
Sum of electronic and thermal Free Energies -627.735957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5751 -10.1454 1.1519 23.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0383 -145.2145 -118.6016 -49.0423 4.6877 3.0093

JOB |

Energies

Energy Value Units
SCF Done: -628.198423690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5148 -9.9957 1.1279 23.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7656 -148.2525 -122.6112 -48.6777 4.3658 2.8285

JOB |

Energies

Energy Value Units
SCF Done: -628.198423690 Eh
Zero-point correction 0.364446 Eh
Thermal correction to Energy 0.382691 Eh
Thermal correction to Enthalpy 0.383636 Eh
Thermal correction to Gibbs Free Energy 0.319797 Eh
Sum of electronic and zero-point Energies -627.833978 Eh
Sum of electronic and thermal Energies -627.815732 Eh
Sum of electronic and thermal Enthalpies -627.814788 Eh
Sum of electronic and thermal Free Energies -627.878627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5148 -9.9957 1.1279 23.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7656 -148.2525 -122.6112 -48.6777 4.3658 2.8285

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