GENERAL INFO

Title: /39 39_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474749
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO4
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: -809.028054496 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4714 -0.6701 6.2868 7.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8500 -101.4665 -104.8096 5.3512 -3.0685 -5.4378

JOB |

Energies

Energy Value Units
SCF Done: -809.028054496 Eh
Zero-point correction 0.273601 Eh
Thermal correction to Energy 0.292820 Eh
Thermal correction to Enthalpy 0.293764 Eh
Thermal correction to Gibbs Free Energy 0.222982 Eh
Sum of electronic and zero-point Energies -808.754453 Eh
Sum of electronic and thermal Energies -808.735235 Eh
Sum of electronic and thermal Enthalpies -808.734290 Eh
Sum of electronic and thermal Free Energies -808.805072 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4714 -0.6701 6.2868 7.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8500 -101.4665 -104.8096 5.3512 -3.0685 -5.4378

JOB |

Energies

Energy Value Units
SCF Done: -809.929067175 Eh

Energy Value Units
HF -809.9290672 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5489 -0.7617 6.2334 7.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3706 -102.4741 -105.1170 5.2247 -3.1668 -5.5738

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