GENERAL INFO

Title: /129 129_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476803
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H28BN2
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: -1254.99868597 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3706 0.0326 3.9691 3.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7936 -175.1392 -197.8134 6.1854 -1.0216 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -1254.99868597 Eh
Zero-point correction 0.503002 Eh
Thermal correction to Energy 0.529653 Eh
Thermal correction to Enthalpy 0.530597 Eh
Thermal correction to Gibbs Free Energy 0.440880 Eh
Sum of electronic and zero-point Energies -1254.495684 Eh
Sum of electronic and thermal Energies -1254.469033 Eh
Sum of electronic and thermal Enthalpies -1254.468089 Eh
Sum of electronic and thermal Free Energies -1254.557806 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3706 0.0325 3.9691 3.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7935 -175.1391 -197.8134 6.1854 -1.0216 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -1256.31466360 Eh

Energy Value Units
HF -1256.3146636 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3568 0.0387 3.9426 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5738 -175.7585 -198.4360 6.4333 -0.8662 -0.9012

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