GENERAL INFO

Title: /43 43_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474873
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H21BNO4
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: -925.652244292 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5561 1.4752 0.6780 4.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3604 -116.8124 -128.1305 0.1391 11.3670 1.2876

JOB |

Energies

Energy Value Units
SCF Done: -925.652244292 Eh
Zero-point correction 0.341298 Eh
Thermal correction to Energy 0.362803 Eh
Thermal correction to Enthalpy 0.363747 Eh
Thermal correction to Gibbs Free Energy 0.287661 Eh
Sum of electronic and zero-point Energies -925.310947 Eh
Sum of electronic and thermal Energies -925.289441 Eh
Sum of electronic and thermal Enthalpies -925.288497 Eh
Sum of electronic and thermal Free Energies -925.364584 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5561 1.4752 0.6780 4.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3604 -116.8124 -128.1305 0.1391 11.3670 1.2876

JOB |

Energies

Energy Value Units
SCF Done: -926.673605185 Eh

Energy Value Units
HF -926.6736052 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5937 1.3864 0.7848 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1061 -117.9634 -129.3569 0.2590 11.7748 0.8240

Report data Creative Commons License
This HTML file Creative Commons License