GENERAL INFO

Title: /29 29_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474515
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BN3O
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: -691.782185983 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0728 0.5937 0.7514 1.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7209 -99.9157 -93.9368 -4.8515 -0.4956 0.8385

JOB |

Energies

Energy Value Units
SCF Done: -691.782185983 Eh
Zero-point correction 0.252668 Eh
Thermal correction to Energy 0.268945 Eh
Thermal correction to Enthalpy 0.269889 Eh
Thermal correction to Gibbs Free Energy 0.206861 Eh
Sum of electronic and zero-point Energies -691.529518 Eh
Sum of electronic and thermal Energies -691.513241 Eh
Sum of electronic and thermal Enthalpies -691.512297 Eh
Sum of electronic and thermal Free Energies -691.575325 Eh

Spin

S^2

S**2 before annihilation = 0.7884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0728 0.5937 0.7514 1.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7209 -99.9157 -93.9368 -4.8515 -0.4956 0.8385

JOB |

Energies

Energy Value Units
SCF Done: -692.535370617 Eh

Energy Value Units
HF -692.5353706 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 0.5024 0.6058 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6384 -101.0999 -94.3830 -4.8437 -0.5240 0.3942

Report data Creative Commons License
This HTML file Creative Commons License