GENERAL INFO

Title: 28__mesityl_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478022
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C21H28BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.86099954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 6.0361 -1.9860 6.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7956 -132.2258 -150.9876 17.2195 -6.5618 2.9498

JOB |

Energies

Energy Value Units
SCF Done: -1005.86099954 Eh
Zero-point correction 0.449795 Eh
Thermal correction to Energy 0.475368 Eh
Thermal correction to Enthalpy 0.476312 Eh
Thermal correction to Gibbs Free Energy 0.392827 Eh
Sum of electronic and zero-point Energies -1005.411204 Eh
Sum of electronic and thermal Energies -1005.385632 Eh
Sum of electronic and thermal Enthalpies -1005.384688 Eh
Sum of electronic and thermal Free Energies -1005.468172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 6.0361 -1.9859 6.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7956 -132.2258 -150.9876 17.2196 -6.5618 2.9498

JOB |

Energies

Energy Value Units
SCF Done: -1005.86105716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 5.9328 -1.9196 6.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4502 -132.0445 -150.7255 16.8748 -6.3818 2.8599

JOB |

Energies

Energy Value Units
SCF Done: -1005.86105716 Eh
Zero-point correction 0.449877 Eh
Thermal correction to Energy 0.475526 Eh
Thermal correction to Enthalpy 0.476471 Eh
Thermal correction to Gibbs Free Energy 0.392242 Eh
Sum of electronic and zero-point Energies -1005.411180 Eh
Sum of electronic and thermal Energies -1005.385531 Eh
Sum of electronic and thermal Enthalpies -1005.384587 Eh
Sum of electronic and thermal Free Energies -1005.468815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 5.9328 -1.9196 6.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4503 -132.0445 -150.7255 16.8748 -6.3818 2.8600

JOB |

Energies

Energy Value Units
SCF Done: -1006.07443231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 5.8838 -1.8258 6.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0838 -133.9803 -153.5988 17.0528 -6.0104 3.3109

JOB |

Energies

Energy Value Units
SCF Done: -1006.07443231 Eh
Zero-point correction 0.446969 Eh
Thermal correction to Energy 0.472651 Eh
Thermal correction to Enthalpy 0.473595 Eh
Thermal correction to Gibbs Free Energy 0.389645 Eh
Sum of electronic and zero-point Energies -1005.627463 Eh
Sum of electronic and thermal Energies -1005.601782 Eh
Sum of electronic and thermal Enthalpies -1005.600837 Eh
Sum of electronic and thermal Free Energies -1005.684787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 5.8838 -1.8258 6.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0838 -133.9803 -153.5988 17.0528 -6.0104 3.3109

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