GENERAL INFO

Title: /28 28_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474500
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H12BN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -712.440201037 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4413 -0.0001 -0.0001 6.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3332 -92.7180 -112.2499 -0.0005 -0.0002 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -712.440201037 Eh
Zero-point correction 0.240004 Eh
Thermal correction to Energy 0.253485 Eh
Thermal correction to Enthalpy 0.254429 Eh
Thermal correction to Gibbs Free Energy 0.197143 Eh
Sum of electronic and zero-point Energies -712.200197 Eh
Sum of electronic and thermal Energies -712.186716 Eh
Sum of electronic and thermal Enthalpies -712.185772 Eh
Sum of electronic and thermal Free Energies -712.243058 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4413 -0.0001 -0.0001 6.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3333 -92.7180 -112.2499 -0.0005 -0.0002 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -713.190321970 Eh

Energy Value Units
HF -713.190322 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2723 -0.0001 -0.0001 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8270 -93.0579 -113.0449 -0.0005 -0.0002 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License