GENERAL INFO

Title: /71 71_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475539
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H6BN2
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: -251.980441341 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6268 -0.0001 -0.0001 4.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0940 -26.8078 -39.9365 0.0003 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -251.980441341 Eh
Zero-point correction 0.094143 Eh
Thermal correction to Energy 0.099673 Eh
Thermal correction to Enthalpy 0.100617 Eh
Thermal correction to Gibbs Free Energy 0.065156 Eh
Sum of electronic and zero-point Energies -251.886298 Eh
Sum of electronic and thermal Energies -251.880768 Eh
Sum of electronic and thermal Enthalpies -251.879824 Eh
Sum of electronic and thermal Free Energies -251.915285 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6268 -0.0001 -0.0001 4.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0940 -26.8078 -39.9365 0.0003 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -252.254862695 Eh

Energy Value Units
HF -252.2548627 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5604 -0.0001 -0.0001 4.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2439 -27.0262 -40.4975 0.0003 0.0000 0.0002

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