GENERAL INFO

Title: 51__ph_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477807
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: -854.205000407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8293 -10.8327 -2.3518 18.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2046 -164.2879 -143.7260 -32.3786 -5.2564 0.1881

JOB |

Energies

Energy Value Units
SCF Done: -854.205000407 Eh
Zero-point correction 0.361780 Eh
Thermal correction to Energy 0.380809 Eh
Thermal correction to Enthalpy 0.381753 Eh
Thermal correction to Gibbs Free Energy 0.313471 Eh
Sum of electronic and zero-point Energies -853.843221 Eh
Sum of electronic and thermal Energies -853.824192 Eh
Sum of electronic and thermal Enthalpies -853.823247 Eh
Sum of electronic and thermal Free Energies -853.891529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8293 -10.8327 -2.3518 18.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2046 -164.2880 -143.7261 -32.3786 -5.2565 0.1881

JOB |

Energies

Energy Value Units
SCF Done: -854.396489423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8535 -10.7472 -2.3841 18.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6981 -167.9338 -147.9875 -32.0119 -4.9745 0.2480

JOB |

Energies

Energy Value Units
SCF Done: -854.396489423 Eh
Zero-point correction 0.359193 Eh
Thermal correction to Energy 0.378381 Eh
Thermal correction to Enthalpy 0.379325 Eh
Thermal correction to Gibbs Free Energy 0.310115 Eh
Sum of electronic and zero-point Energies -854.037296 Eh
Sum of electronic and thermal Energies -854.018109 Eh
Sum of electronic and thermal Enthalpies -854.017165 Eh
Sum of electronic and thermal Free Energies -854.086374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8535 -10.7472 -2.3841 18.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6981 -167.9338 -147.9875 -32.0119 -4.9745 0.2480

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