GENERAL INFO

Title: /29 29_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474521
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H9BN3
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: -498.863663024 Eh

Spin

S^2

S**2 before annihilation = 0.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1906 0.0000 -0.0010 2.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1792 -69.2790 -71.8370 0.0001 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -498.863663024 Eh
Zero-point correction 0.165730 Eh
Thermal correction to Energy 0.175423 Eh
Thermal correction to Enthalpy 0.176367 Eh
Thermal correction to Gibbs Free Energy 0.129104 Eh
Sum of electronic and zero-point Energies -498.697933 Eh
Sum of electronic and thermal Energies -498.688240 Eh
Sum of electronic and thermal Enthalpies -498.687296 Eh
Sum of electronic and thermal Free Energies -498.734559 Eh

Spin

S^2

S**2 before annihilation = 0.7921

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1906 0.0000 -0.0010 2.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1792 -69.2790 -71.8370 0.0001 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -499.398308267 Eh

Energy Value Units
HF -499.3983083 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4605 0.0000 -0.0010 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8493 -69.3992 -72.4840 0.0001 0.0014 0.0004

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