GENERAL INFO

Title: 42__h_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H12BN
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: -391.534440405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5550 2.1848 -0.2903 2.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9417 -40.8376 -61.5372 0.0945 1.4199 -3.3600

JOB |

Energies

Energy Value Units
SCF Done: -391.534440405 Eh
Zero-point correction 0.186569 Eh
Thermal correction to Energy 0.196463 Eh
Thermal correction to Enthalpy 0.197408 Eh
Thermal correction to Gibbs Free Energy 0.151992 Eh
Sum of electronic and zero-point Energies -391.347872 Eh
Sum of electronic and thermal Energies -391.337977 Eh
Sum of electronic and thermal Enthalpies -391.337033 Eh
Sum of electronic and thermal Free Energies -391.382448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5550 2.1848 -0.2903 2.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9417 -40.8376 -61.5372 0.0945 1.4198 -3.3600

JOB |

Energies

Energy Value Units
SCF Done: -391.618048364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 2.3227 -0.3924 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5652 -41.3213 -63.2588 0.5944 1.4295 -3.9625

JOB |

Energies

Energy Value Units
SCF Done: -391.618048364 Eh
Zero-point correction 0.185296 Eh
Thermal correction to Energy 0.195178 Eh
Thermal correction to Enthalpy 0.196122 Eh
Thermal correction to Gibbs Free Energy 0.150796 Eh
Sum of electronic and zero-point Energies -391.432752 Eh
Sum of electronic and thermal Energies -391.422871 Eh
Sum of electronic and thermal Enthalpies -391.421926 Eh
Sum of electronic and thermal Free Energies -391.467253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 2.3227 -0.3924 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5652 -41.3213 -63.2588 0.5944 1.4295 -3.9625

JOB |

Energies

Energy Value Units
SCF Done: -391.618048364 Eh

Energy Value Units
HF -391.6180484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 2.3227 -0.3924 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5652 -41.3213 -63.2588 0.5944 1.4295 -3.9625

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