GENERAL INFO

Title: /35 35_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474665
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H19BNO2
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: -926.371590762 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -3.3059 -1.4352 3.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4003 -118.4496 -131.5359 -1.4232 -2.4449 -0.7785

JOB |

Energies

Energy Value Units
SCF Done: -926.371590762 Eh
Zero-point correction 0.333734 Eh
Thermal correction to Energy 0.353655 Eh
Thermal correction to Enthalpy 0.354600 Eh
Thermal correction to Gibbs Free Energy 0.281619 Eh
Sum of electronic and zero-point Energies -926.037857 Eh
Sum of electronic and thermal Energies -926.017935 Eh
Sum of electronic and thermal Enthalpies -926.016991 Eh
Sum of electronic and thermal Free Energies -926.089971 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -3.3059 -1.4352 3.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4003 -118.4496 -131.5359 -1.4232 -2.4448 -0.7785

JOB |

Energies

Energy Value Units
SCF Done: -927.368602322 Eh

Energy Value Units
HF -927.3686023 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 -3.4076 -1.4071 3.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8950 -120.0944 -132.0691 -0.5922 -2.4514 -0.8485

Report data Creative Commons License
This HTML file Creative Commons License