GENERAL INFO

Title: /43 43_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474860
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13BN
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: -429.956335045 Eh

Spin

S^2

S**2 before annihilation = 0.7876

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2918 0.0002 0.0001 0.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9541 -62.6999 -69.3266 -0.0010 0.0007 0.5957

JOB |

Energies

Energy Value Units
SCF Done: -429.956335045 Eh
Zero-point correction 0.206285 Eh
Thermal correction to Energy 0.216061 Eh
Thermal correction to Enthalpy 0.217005 Eh
Thermal correction to Gibbs Free Energy 0.170431 Eh
Sum of electronic and zero-point Energies -429.750050 Eh
Sum of electronic and thermal Energies -429.740274 Eh
Sum of electronic and thermal Enthalpies -429.739330 Eh
Sum of electronic and thermal Free Energies -429.785904 Eh

Spin

S^2

S**2 before annihilation = 0.7876

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2918 0.0002 0.0001 0.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9541 -62.6999 -69.3266 -0.0010 0.0007 0.5957

JOB |

Energies

Energy Value Units
SCF Done: -430.411724345 Eh

Energy Value Units
HF -430.4117243 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1312 0.0002 0.0002 0.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0024 -63.1198 -69.7208 -0.0010 0.0008 0.5628

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