GENERAL INFO

Title: 51__ph_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477697
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H21BN
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: -853.965020799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7622 18.6773 -1.0005 20.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7155 -30.9081 -103.4372 29.7976 -3.8358 -15.7683

JOB |

Energies

Energy Value Units
SCF Done: -853.965020799 Eh
Zero-point correction 0.370694 Eh
Thermal correction to Energy 0.389440 Eh
Thermal correction to Enthalpy 0.390384 Eh
Thermal correction to Gibbs Free Energy 0.323285 Eh
Sum of electronic and zero-point Energies -853.594327 Eh
Sum of electronic and thermal Energies -853.575581 Eh
Sum of electronic and thermal Enthalpies -853.574637 Eh
Sum of electronic and thermal Free Energies -853.641736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7622 18.6773 -1.0005 20.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7155 -30.9081 -103.4372 29.7976 -3.8358 -15.7683

JOB |

Energies

Energy Value Units
SCF Done: -854.139152989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7653 18.6895 -1.0186 20.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7673 -32.8868 -105.4007 29.3559 -4.0336 -15.3569

JOB |

Energies

Energy Value Units
SCF Done: -854.139152989 Eh
Zero-point correction 0.367976 Eh
Thermal correction to Energy 0.386927 Eh
Thermal correction to Enthalpy 0.387871 Eh
Thermal correction to Gibbs Free Energy 0.320366 Eh
Sum of electronic and zero-point Energies -853.771177 Eh
Sum of electronic and thermal Energies -853.752226 Eh
Sum of electronic and thermal Enthalpies -853.751282 Eh
Sum of electronic and thermal Free Energies -853.818787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7653 18.6895 -1.0186 20.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7673 -32.8868 -105.4007 29.3559 -4.0336 -15.3570

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