GENERAL INFO

Title: /51 51_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475057
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O
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: -675.751010183 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2533 -1.5593 -0.9544 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8044 -90.1807 -97.3109 3.2067 -6.2360 0.6245

JOB |

Energies

Energy Value Units
SCF Done: -675.751010183 Eh
Zero-point correction 0.267546 Eh
Thermal correction to Energy 0.282929 Eh
Thermal correction to Enthalpy 0.283873 Eh
Thermal correction to Gibbs Free Energy 0.223681 Eh
Sum of electronic and zero-point Energies -675.483464 Eh
Sum of electronic and thermal Energies -675.468081 Eh
Sum of electronic and thermal Enthalpies -675.467137 Eh
Sum of electronic and thermal Free Energies -675.527329 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2533 -1.5593 -0.9544 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8044 -90.1807 -97.3109 3.2067 -6.2360 0.6245

JOB |

Energies

Energy Value Units
SCF Done: -676.477675605 Eh

Energy Value Units
HF -676.4776756 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1625 -1.5642 -0.8541 3.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3925 -90.8714 -97.9068 2.9847 -5.9528 0.4567

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