GENERAL INFO

Title: 57__cyclo5_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477515
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H18BN
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: -547.573504237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 1.5564 -0.0389 1.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8833 -70.6270 -85.9453 1.4321 1.4269 -2.6826

JOB |

Energies

Energy Value Units
SCF Done: -547.573504237 Eh
Zero-point correction 0.282328 Eh
Thermal correction to Energy 0.295822 Eh
Thermal correction to Enthalpy 0.296766 Eh
Thermal correction to Gibbs Free Energy 0.242386 Eh
Sum of electronic and zero-point Energies -547.291177 Eh
Sum of electronic and thermal Energies -547.277682 Eh
Sum of electronic and thermal Enthalpies -547.276738 Eh
Sum of electronic and thermal Free Energies -547.331118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 1.5564 -0.0389 1.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8833 -70.6270 -85.9453 1.4321 1.4269 -2.6826

JOB |

Energies

Energy Value Units
SCF Done: -547.687851359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 1.6200 -0.1372 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6501 -71.7774 -88.1542 2.0278 1.4355 -3.1459

JOB |

Energies

Energy Value Units
SCF Done: -547.687851359 Eh
Zero-point correction 0.280126 Eh
Thermal correction to Energy 0.293802 Eh
Thermal correction to Enthalpy 0.294747 Eh
Thermal correction to Gibbs Free Energy 0.239737 Eh
Sum of electronic and zero-point Energies -547.407725 Eh
Sum of electronic and thermal Energies -547.394049 Eh
Sum of electronic and thermal Enthalpies -547.393105 Eh
Sum of electronic and thermal Free Energies -547.448114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 1.6200 -0.1372 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6501 -71.7774 -88.1542 2.0278 1.4355 -3.1459

JOB |

Energies

Energy Value Units
SCF Done: -547.687851359 Eh

Energy Value Units
HF -547.6878514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 1.6200 -0.1372 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6501 -71.7774 -88.1542 2.0278 1.4355 -3.1459

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