GENERAL INFO

Title: 43__me_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477675
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: -470.606065325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5239 19.3362 -1.1076 20.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8301 26.4875 -66.1862 26.6450 -3.3858 -9.8002

JOB |

Energies

Energy Value Units
SCF Done: -470.606065325 Eh
Zero-point correction 0.261132 Eh
Thermal correction to Energy 0.273700 Eh
Thermal correction to Enthalpy 0.274644 Eh
Thermal correction to Gibbs Free Energy 0.223680 Eh
Sum of electronic and zero-point Energies -470.344933 Eh
Sum of electronic and thermal Energies -470.332365 Eh
Sum of electronic and thermal Enthalpies -470.331421 Eh
Sum of electronic and thermal Free Energies -470.382386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5239 19.3362 -1.1076 20.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8301 26.4875 -66.1862 26.6450 -3.3858 -9.8002

JOB |

Energies

Energy Value Units
SCF Done: -470.700742583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5941 19.4282 -1.1550 20.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5348 26.3447 -67.1539 26.8945 -3.4382 -9.9709

JOB |

Energies

Energy Value Units
SCF Done: -470.700742583 Eh
Zero-point correction 0.259512 Eh
Thermal correction to Energy 0.272121 Eh
Thermal correction to Enthalpy 0.273065 Eh
Thermal correction to Gibbs Free Energy 0.222026 Eh
Sum of electronic and zero-point Energies -470.441230 Eh
Sum of electronic and thermal Energies -470.428621 Eh
Sum of electronic and thermal Enthalpies -470.427677 Eh
Sum of electronic and thermal Free Energies -470.478717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5941 19.4282 -1.1550 20.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5348 26.3447 -67.1539 26.8945 -3.4382 -9.9709

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