GENERAL INFO

Title: 51__ph_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477585
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H20BN
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: -853.529513877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 1.6725 0.0721 1.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4097 -112.5010 -120.2376 1.3791 2.5330 -5.1444

JOB |

Energies

Energy Value Units
SCF Done: -853.529513877 Eh
Zero-point correction 0.354114 Eh
Thermal correction to Energy 0.373206 Eh
Thermal correction to Enthalpy 0.374150 Eh
Thermal correction to Gibbs Free Energy 0.305703 Eh
Sum of electronic and zero-point Energies -853.175400 Eh
Sum of electronic and thermal Energies -853.156308 Eh
Sum of electronic and thermal Enthalpies -853.155364 Eh
Sum of electronic and thermal Free Energies -853.223810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 1.6725 0.0721 1.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4096 -112.5010 -120.2376 1.3791 2.5330 -5.1444

JOB |

Energies

Energy Value Units
SCF Done: -853.710308156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 1.8274 0.0471 1.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4807 -114.7259 -123.3195 1.5770 2.6266 -5.3945

JOB |

Energies

Energy Value Units
SCF Done: -853.710308156 Eh
Zero-point correction 0.352029 Eh
Thermal correction to Energy 0.371162 Eh
Thermal correction to Enthalpy 0.372107 Eh
Thermal correction to Gibbs Free Energy 0.303693 Eh
Sum of electronic and zero-point Energies -853.358279 Eh
Sum of electronic and thermal Energies -853.339146 Eh
Sum of electronic and thermal Enthalpies -853.338202 Eh
Sum of electronic and thermal Free Energies -853.406615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 1.8274 0.0471 1.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4807 -114.7259 -123.3195 1.5770 2.6266 -5.3945

JOB |

Energies

Energy Value Units
SCF Done: -853.710308156 Eh

Energy Value Units
HF -853.7103082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 1.8274 0.0471 1.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4807 -114.7259 -123.3195 1.5770 2.6266 -5.3945

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