GENERAL INFO

Title: /50 50_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475041
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23B2N4O2
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: -965.594875323 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3098 3.9969 0.5228 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7473 -121.9230 -132.3771 -18.7593 4.6817 0.7060

JOB |

Energies

Energy Value Units
SCF Done: -965.594875323 Eh
Zero-point correction 0.374013 Eh
Thermal correction to Energy 0.396720 Eh
Thermal correction to Enthalpy 0.397665 Eh
Thermal correction to Gibbs Free Energy 0.321048 Eh
Sum of electronic and zero-point Energies -965.220862 Eh
Sum of electronic and thermal Energies -965.198155 Eh
Sum of electronic and thermal Enthalpies -965.197211 Eh
Sum of electronic and thermal Free Energies -965.273828 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3098 3.9969 0.5228 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7473 -121.9230 -132.3771 -18.7593 4.6817 0.7060

JOB |

Energies

Energy Value Units
SCF Done: -966.638926045 Eh

Energy Value Units
HF -966.638926 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4186 3.9874 0.5269 4.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9454 -122.6669 -133.0080 -18.8234 4.5387 0.7566

Report data Creative Commons License
This HTML file Creative Commons License