GENERAL INFO

Title: 54__mesityl_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477797
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H33BN
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: -1090.04775209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4785 -10.4188 -1.2442 18.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8651 -203.9664 -188.9996 -34.2367 -1.3177 3.5221

JOB |

Energies

Energy Value Units
SCF Done: -1090.04775209 Eh
Zero-point correction 0.530711 Eh
Thermal correction to Energy 0.558653 Eh
Thermal correction to Enthalpy 0.559597 Eh
Thermal correction to Gibbs Free Energy 0.474604 Eh
Sum of electronic and zero-point Energies -1089.517041 Eh
Sum of electronic and thermal Energies -1089.489099 Eh
Sum of electronic and thermal Enthalpies -1089.488155 Eh
Sum of electronic and thermal Free Energies -1089.573148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4785 -10.4188 -1.2442 18.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8652 -203.9664 -188.9996 -34.2367 -1.3177 3.5221

JOB |

Energies

Energy Value Units
SCF Done: -1090.27967523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2751 -10.3488 -1.3253 18.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2502 -208.2244 -193.5862 -33.5152 -1.1402 3.4492

JOB |

Energies

Energy Value Units
SCF Done: -1090.27967523 Eh
Zero-point correction 0.527322 Eh
Thermal correction to Energy 0.555156 Eh
Thermal correction to Enthalpy 0.556100 Eh
Thermal correction to Gibbs Free Energy 0.472008 Eh
Sum of electronic and zero-point Energies -1089.752354 Eh
Sum of electronic and thermal Energies -1089.724520 Eh
Sum of electronic and thermal Enthalpies -1089.723576 Eh
Sum of electronic and thermal Free Energies -1089.807667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2751 -10.3488 -1.3253 18.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2502 -208.2244 -193.5862 -33.5152 -1.1402 3.4492

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