GENERAL INFO

Title: 28__mesityl_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477798
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C21H27BN3
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: -1005.40501663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8385 5.4959 -10.3816 20.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9189 -151.3339 -187.8868 20.6362 -38.7940 8.6674

JOB |

Energies

Energy Value Units
SCF Done: -1005.40501663 Eh
Zero-point correction 0.443213 Eh
Thermal correction to Energy 0.468265 Eh
Thermal correction to Enthalpy 0.469209 Eh
Thermal correction to Gibbs Free Energy 0.389217 Eh
Sum of electronic and zero-point Energies -1004.961803 Eh
Sum of electronic and thermal Energies -1004.936752 Eh
Sum of electronic and thermal Enthalpies -1004.935808 Eh
Sum of electronic and thermal Free Energies -1005.015800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8385 5.4959 -10.3816 20.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9189 -151.3339 -187.8868 20.6362 -38.7941 8.6674

JOB |

Energies

Energy Value Units
SCF Done: -1005.62684787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4956 5.6298 -10.2364 20.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8795 -154.5754 -191.2586 20.7681 -38.5173 8.9641

JOB |

Energies

Energy Value Units
SCF Done: -1005.62684787 Eh
Zero-point correction 0.439747 Eh
Thermal correction to Energy 0.465067 Eh
Thermal correction to Enthalpy 0.466011 Eh
Thermal correction to Gibbs Free Energy 0.384736 Eh
Sum of electronic and zero-point Energies -1005.187101 Eh
Sum of electronic and thermal Energies -1005.161781 Eh
Sum of electronic and thermal Enthalpies -1005.160837 Eh
Sum of electronic and thermal Free Energies -1005.242112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4956 5.6298 -10.2364 20.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8795 -154.5754 -191.2586 20.7681 -38.5173 8.9641

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