GENERAL INFO

Title: /30 30_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474564
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H8BN2
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: -405.434933497 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0306 0.0000 -0.0002 7.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6341 -48.2771 -64.1842 -0.0003 0.0013 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -405.434933497 Eh
Zero-point correction 0.143846 Eh
Thermal correction to Energy 0.152138 Eh
Thermal correction to Enthalpy 0.153082 Eh
Thermal correction to Gibbs Free Energy 0.109491 Eh
Sum of electronic and zero-point Energies -405.291088 Eh
Sum of electronic and thermal Energies -405.282795 Eh
Sum of electronic and thermal Enthalpies -405.281851 Eh
Sum of electronic and thermal Free Energies -405.325442 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0306 0.0000 -0.0002 7.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6341 -48.2771 -64.1842 -0.0003 0.0013 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -405.869798032 Eh

Energy Value Units
HF -405.869798 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9800 0.0000 -0.0002 6.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7102 -48.4198 -65.0789 -0.0003 0.0014 0.0011

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