GENERAL INFO

Title: 35__4meborinane_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477712
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H23BN3
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -660.283809217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2015 7.4219 -0.9995 19.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8399 -137.8594 -124.0163 -32.6388 13.4945 6.3140

JOB |

Energies

Energy Value Units
SCF Done: -660.283809217 Eh
Zero-point correction 0.342179 Eh
Thermal correction to Energy 0.359359 Eh
Thermal correction to Enthalpy 0.360303 Eh
Thermal correction to Gibbs Free Energy 0.297926 Eh
Sum of electronic and zero-point Energies -659.941630 Eh
Sum of electronic and thermal Energies -659.924450 Eh
Sum of electronic and thermal Enthalpies -659.923506 Eh
Sum of electronic and thermal Free Energies -659.985883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2015 7.4219 -0.9995 19.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8399 -137.8594 -124.0163 -32.6388 13.4945 6.3140

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