GENERAL INFO

Title: 43__me_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477785
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H17BN
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: -470.839990556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2140 -11.3074 -2.5065 16.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5293 -108.8477 -86.0534 -29.8002 -5.7245 -5.9043

JOB |

Energies

Energy Value Units
SCF Done: -470.839990556 Eh
Zero-point correction 0.251987 Eh
Thermal correction to Energy 0.264901 Eh
Thermal correction to Enthalpy 0.265845 Eh
Thermal correction to Gibbs Free Energy 0.213632 Eh
Sum of electronic and zero-point Energies -470.588003 Eh
Sum of electronic and thermal Energies -470.575090 Eh
Sum of electronic and thermal Enthalpies -470.574146 Eh
Sum of electronic and thermal Free Energies -470.626359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2140 -11.3074 -2.5065 16.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5293 -108.8477 -86.0534 -29.8002 -5.7245 -5.9043

JOB |

Energies

Energy Value Units
SCF Done: -470.950552569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2064 -11.0909 -2.6467 16.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9202 -110.5086 -89.6610 -29.1076 -5.5339 -6.4855

JOB |

Energies

Energy Value Units
SCF Done: -470.950552569 Eh
Zero-point correction 0.249979 Eh
Thermal correction to Energy 0.262962 Eh
Thermal correction to Enthalpy 0.263906 Eh
Thermal correction to Gibbs Free Energy 0.211420 Eh
Sum of electronic and zero-point Energies -470.700574 Eh
Sum of electronic and thermal Energies -470.687591 Eh
Sum of electronic and thermal Enthalpies -470.686647 Eh
Sum of electronic and thermal Free Energies -470.739132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2064 -11.0909 -2.6467 16.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9202 -110.5086 -89.6610 -29.1076 -5.5339 -6.4855

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