GENERAL INFO

Title: /51 51_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475065
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H17BN2O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.382169873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5408 3.0540 -2.6560 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1909 -89.6209 -101.8334 -3.9925 -11.7588 3.3195

JOB |

Energies

Energy Value Units
SCF Done: -676.382169873 Eh
Zero-point correction 0.277832 Eh
Thermal correction to Energy 0.293456 Eh
Thermal correction to Enthalpy 0.294400 Eh
Thermal correction to Gibbs Free Energy 0.233341 Eh
Sum of electronic and zero-point Energies -676.104338 Eh
Sum of electronic and thermal Energies -676.088714 Eh
Sum of electronic and thermal Enthalpies -676.087770 Eh
Sum of electronic and thermal Free Energies -676.148829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5408 3.0539 -2.6561 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1909 -89.6209 -101.8334 -3.9925 -11.7588 3.3195

JOB |

Energies

Energy Value Units
SCF Done: -677.110541585 Eh

Energy Value Units
HF -677.1105416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4851 2.9068 -2.6338 5.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6897 -90.3494 -102.1525 -3.8354 -11.4306 3.3149

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