GENERAL INFO

Title: /126 126_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476751
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BF2N2O
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: -721.865860043 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3571 2.2061 -0.2511 7.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5760 -79.3589 -74.5756 2.6772 5.5098 -4.8251

JOB |

Energies

Energy Value Units
SCF Done: -721.865860043 Eh
Zero-point correction 0.227115 Eh
Thermal correction to Energy 0.242681 Eh
Thermal correction to Enthalpy 0.243625 Eh
Thermal correction to Gibbs Free Energy 0.182605 Eh
Sum of electronic and zero-point Energies -721.638745 Eh
Sum of electronic and thermal Energies -721.623179 Eh
Sum of electronic and thermal Enthalpies -721.622235 Eh
Sum of electronic and thermal Free Energies -721.683255 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3571 2.2061 -0.2511 7.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5760 -79.3589 -74.5756 2.6772 5.5098 -4.8251

JOB |

Energies

Energy Value Units
SCF Done: -722.673301989 Eh

Energy Value Units
HF -722.673302 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2190 2.2582 -0.2964 7.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4735 -80.5439 -75.2914 3.0612 5.5221 -4.8189

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