GENERAL INFO

Title: /47 47_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474943
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN2
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: -561.346927493 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 -2.1477 -0.1606 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4296 -77.6186 -85.3000 -2.7041 -2.2730 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -561.346927493 Eh
Zero-point correction 0.234469 Eh
Thermal correction to Energy 0.247421 Eh
Thermal correction to Enthalpy 0.248366 Eh
Thermal correction to Gibbs Free Energy 0.193816 Eh
Sum of electronic and zero-point Energies -561.112458 Eh
Sum of electronic and thermal Energies -561.099506 Eh
Sum of electronic and thermal Enthalpies -561.098562 Eh
Sum of electronic and thermal Free Energies -561.153111 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 -2.1477 -0.1606 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4296 -77.6186 -85.3000 -2.7041 -2.2730 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -561.942784605 Eh

Energy Value Units
HF -561.9427846 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2830 -2.1014 -0.1224 4.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1586 -78.3253 -85.8674 -2.6370 -2.2846 -0.1795

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