GENERAL INFO

Title: /15 15_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474204
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15B2N4O4
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: -958.668415282 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5811 -2.2965 0.3906 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3807 -111.2310 -119.8793 3.6674 14.9319 0.4936

JOB |

Energies

Energy Value Units
SCF Done: -958.668415282 Eh
Zero-point correction 0.268879 Eh
Thermal correction to Energy 0.289221 Eh
Thermal correction to Enthalpy 0.290165 Eh
Thermal correction to Gibbs Free Energy 0.216548 Eh
Sum of electronic and zero-point Energies -958.399536 Eh
Sum of electronic and thermal Energies -958.379195 Eh
Sum of electronic and thermal Enthalpies -958.378251 Eh
Sum of electronic and thermal Free Energies -958.451867 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5811 -2.2965 0.3906 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3807 -111.2309 -119.8793 3.6674 14.9319 0.4936

JOB |

Energies

Energy Value Units
SCF Done: -959.732103313 Eh

Energy Value Units
HF -959.7321033 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4886 -2.1473 0.4632 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6980 -111.7210 -121.0973 3.3703 15.2118 0.9037

Report data Creative Commons License
This HTML file Creative Commons License