GENERAL INFO

Title: /46 46_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474931
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: -675.725182582 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6209 1.3123 -1.5548 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3833 -98.4575 -89.8263 3.2876 -3.2630 0.5519

JOB |

Energies

Energy Value Units
SCF Done: -675.725182582 Eh
Zero-point correction 0.264596 Eh
Thermal correction to Energy 0.281278 Eh
Thermal correction to Enthalpy 0.282222 Eh
Thermal correction to Gibbs Free Energy 0.218063 Eh
Sum of electronic and zero-point Energies -675.460586 Eh
Sum of electronic and thermal Energies -675.443905 Eh
Sum of electronic and thermal Enthalpies -675.442961 Eh
Sum of electronic and thermal Free Energies -675.507120 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6209 1.3123 -1.5548 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3833 -98.4575 -89.8263 3.2876 -3.2630 0.5519

JOB |

Energies

Energy Value Units
SCF Done: -676.459087775 Eh

Energy Value Units
HF -676.4590878 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3416 1.1723 -1.4619 5.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3916 -99.6020 -90.4806 3.5480 -3.2521 0.7253

Report data Creative Commons License
This HTML file Creative Commons License