GENERAL INFO

Title: 28__mesityl_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477688
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: -1005.15484876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3005 3.4063 4.2029 15.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3263 -99.7133 -121.9405 3.1803 22.3490 5.2796

JOB |

Energies

Energy Value Units
SCF Done: -1005.15484876 Eh
Zero-point correction 0.447988 Eh
Thermal correction to Energy 0.473952 Eh
Thermal correction to Enthalpy 0.474896 Eh
Thermal correction to Gibbs Free Energy 0.391286 Eh
Sum of electronic and zero-point Energies -1004.706860 Eh
Sum of electronic and thermal Energies -1004.680897 Eh
Sum of electronic and thermal Enthalpies -1004.679953 Eh
Sum of electronic and thermal Free Energies -1004.763563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3005 3.4063 4.2029 15.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3263 -99.7133 -121.9405 3.1803 22.3490 5.2796

JOB |

Energies

Energy Value Units
SCF Done: -1005.36122025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3613 3.3784 4.3210 15.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0764 -101.4811 -124.2493 2.9870 22.7532 4.3323

JOB |

Energies

Energy Value Units
SCF Done: -1005.36122025 Eh
Zero-point correction 0.445248 Eh
Thermal correction to Energy 0.471210 Eh
Thermal correction to Enthalpy 0.472154 Eh
Thermal correction to Gibbs Free Energy 0.388649 Eh
Sum of electronic and zero-point Energies -1004.915972 Eh
Sum of electronic and thermal Energies -1004.890010 Eh
Sum of electronic and thermal Enthalpies -1004.889066 Eh
Sum of electronic and thermal Free Energies -1004.972571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3613 3.3784 4.3210 15.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0764 -101.4811 -124.2493 2.9870 22.7532 4.3323

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