GENERAL INFO

Title: /136 136_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476947
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C5H12BN2
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: -331.732269071 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.3034 0.0000 4.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1921 -57.0670 -52.2267 0.0014 -0.1276 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -331.732269071 Eh
Zero-point correction 0.173463 Eh
Thermal correction to Energy 0.182658 Eh
Thermal correction to Enthalpy 0.183603 Eh
Thermal correction to Gibbs Free Energy 0.139302 Eh
Sum of electronic and zero-point Energies -331.558807 Eh
Sum of electronic and thermal Energies -331.549611 Eh
Sum of electronic and thermal Enthalpies -331.548666 Eh
Sum of electronic and thermal Free Energies -331.592967 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.3034 0.0000 4.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1921 -57.0670 -52.2267 0.0014 -0.1276 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -332.089183504 Eh

Energy Value Units
HF -332.0891835 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.2527 0.0000 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8599 -57.2799 -52.5800 0.0015 -0.0260 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License