GENERAL INFO

Title: /53 53_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475104
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O2
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: -790.135407281 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8108 1.7014 -0.2225 2.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9508 -110.9547 -104.3196 9.7282 5.3039 -1.2604

JOB |

Energies

Energy Value Units
SCF Done: -790.135407281 Eh
Zero-point correction 0.298475 Eh
Thermal correction to Energy 0.317223 Eh
Thermal correction to Enthalpy 0.318168 Eh
Thermal correction to Gibbs Free Energy 0.249837 Eh
Sum of electronic and zero-point Energies -789.836932 Eh
Sum of electronic and thermal Energies -789.818184 Eh
Sum of electronic and thermal Enthalpies -789.817240 Eh
Sum of electronic and thermal Free Energies -789.885570 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8108 1.7014 -0.2225 2.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9508 -110.9547 -104.3196 9.7282 5.3039 -1.2604

JOB |

Energies

Energy Value Units
SCF Done: -790.998265537 Eh

Energy Value Units
HF -790.9982655 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7496 1.5165 -0.3177 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4273 -112.3055 -104.8385 9.4295 4.9231 -1.5344

Report data Creative Commons License
This HTML file Creative Commons License