GENERAL INFO

Title: 35__4meborinane_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477602
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: -660.012789058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5015 0.3826 -0.5511 13.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8464 -93.0408 -76.6184 -3.7067 10.0661 -1.1400

JOB |

Energies

Energy Value Units
SCF Done: -660.012789058 Eh
Zero-point correction 0.350943 Eh
Thermal correction to Energy 0.367723 Eh
Thermal correction to Enthalpy 0.368667 Eh
Thermal correction to Gibbs Free Energy 0.308294 Eh
Sum of electronic and zero-point Energies -659.661846 Eh
Sum of electronic and thermal Energies -659.645066 Eh
Sum of electronic and thermal Enthalpies -659.644122 Eh
Sum of electronic and thermal Free Energies -659.704495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5015 0.3826 -0.5511 13.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8464 -93.0408 -76.6184 -3.7067 10.0661 -1.1400

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