GENERAL INFO

Title: 28__mesityl_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477576
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C21H26BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1004.93873614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3427 4.1220 3.1953 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7705 -127.5969 -147.9100 10.4977 9.5061 4.5542

JOB |

Energies

Energy Value Units
SCF Done: -1004.93873614 Eh
Zero-point correction 0.430909 Eh
Thermal correction to Energy 0.456848 Eh
Thermal correction to Enthalpy 0.457792 Eh
Thermal correction to Gibbs Free Energy 0.373041 Eh
Sum of electronic and zero-point Energies -1004.507828 Eh
Sum of electronic and thermal Energies -1004.481888 Eh
Sum of electronic and thermal Enthalpies -1004.480944 Eh
Sum of electronic and thermal Free Energies -1004.565695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3427 4.1220 3.1953 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7705 -127.5969 -147.9100 10.4977 9.5061 4.5542

JOB |

Energies

Energy Value Units
SCF Done: -1004.93873614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3427 4.1220 3.1953 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7705 -127.5969 -147.9100 10.4977 9.5061 4.5542

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