GENERAL INFO

Title: 43__me_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477563
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H16BN
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: -470.177672447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 1.5857 -0.1371 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8152 -57.4665 -75.4719 1.5280 1.6917 -2.5590

JOB |

Energies

Energy Value Units
SCF Done: -470.177672447 Eh
Zero-point correction 0.243948 Eh
Thermal correction to Energy 0.257173 Eh
Thermal correction to Enthalpy 0.258117 Eh
Thermal correction to Gibbs Free Energy 0.204795 Eh
Sum of electronic and zero-point Energies -469.933724 Eh
Sum of electronic and thermal Energies -469.920500 Eh
Sum of electronic and thermal Enthalpies -469.919555 Eh
Sum of electronic and thermal Free Energies -469.972878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 1.5857 -0.1371 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8152 -57.4665 -75.4719 1.5280 1.6917 -2.5590

JOB |

Energies

Energy Value Units
SCF Done: -470.278103138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 1.7181 -0.2101 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1547 -58.1983 -77.5349 2.0792 1.7829 -2.9663

JOB |

Energies

Energy Value Units
SCF Done: -470.278103138 Eh
Zero-point correction 0.242391 Eh
Thermal correction to Energy 0.255616 Eh
Thermal correction to Enthalpy 0.256561 Eh
Thermal correction to Gibbs Free Energy 0.203235 Eh
Sum of electronic and zero-point Energies -470.035712 Eh
Sum of electronic and thermal Energies -470.022487 Eh
Sum of electronic and thermal Enthalpies -470.021543 Eh
Sum of electronic and thermal Free Energies -470.074868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 1.7181 -0.2101 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1547 -58.1983 -77.5350 2.0792 1.7829 -2.9663

JOB |

Energies

Energy Value Units
SCF Done: -470.278103138 Eh

Energy Value Units
HF -470.2781031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 1.7181 -0.2101 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1547 -58.1983 -77.5349 2.0792 1.7829 -2.9663

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