GENERAL INFO

Title: 22__ipr_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477777
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H19BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
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: -543.418451359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2685 5.2727 -4.2575 18.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5383 -80.0158 -108.3144 15.0216 -20.0229 6.6006

JOB |

Energies

Energy Value Units
SCF Done: -543.418451359 Eh
Zero-point correction 0.280506 Eh
Thermal correction to Energy 0.295427 Eh
Thermal correction to Enthalpy 0.296371 Eh
Thermal correction to Gibbs Free Energy 0.239282 Eh
Sum of electronic and zero-point Energies -543.137946 Eh
Sum of electronic and thermal Energies -543.123024 Eh
Sum of electronic and thermal Enthalpies -543.122080 Eh
Sum of electronic and thermal Free Energies -543.179169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2685 5.2727 -4.2575 18.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5383 -80.0158 -108.3144 15.0216 -20.0229 6.6006

JOB |

Energies

Energy Value Units
SCF Done: -543.548127892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9346 5.6121 -3.9624 18.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7952 -82.1401 -111.3223 15.6603 -19.2866 6.9761

JOB |

Energies

Energy Value Units
SCF Done: -543.548127892 Eh
Zero-point correction 0.277553 Eh
Thermal correction to Energy 0.292804 Eh
Thermal correction to Enthalpy 0.293749 Eh
Thermal correction to Gibbs Free Energy 0.235566 Eh
Sum of electronic and zero-point Energies -543.270575 Eh
Sum of electronic and thermal Energies -543.255324 Eh
Sum of electronic and thermal Enthalpies -543.254379 Eh
Sum of electronic and thermal Free Energies -543.312562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9346 5.6121 -3.9624 18.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7952 -82.1401 -111.3223 15.6603 -19.2866 6.9761

Report data Creative Commons License
This HTML file Creative Commons License