GENERAL INFO

Title: 24__ph_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477808
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H15BN3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -769.743509393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3030 6.1630 -10.2188 20.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5652 -113.6234 -144.1883 21.5630 -37.1077 9.5394

JOB |

Energies

Energy Value Units
SCF Done: -769.743509393 Eh
Zero-point correction 0.273746 Eh
Thermal correction to Energy 0.289466 Eh
Thermal correction to Enthalpy 0.290410 Eh
Thermal correction to Gibbs Free Energy 0.229218 Eh
Sum of electronic and zero-point Energies -769.469763 Eh
Sum of electronic and thermal Energies -769.454043 Eh
Sum of electronic and thermal Enthalpies -769.453099 Eh
Sum of electronic and thermal Free Energies -769.514291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3030 6.1630 -10.2188 20.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5652 -113.6234 -144.1883 21.5630 -37.1077 9.5394

Report data Creative Commons License
This HTML file Creative Commons License