GENERAL INFO

Title: /83 83_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475793
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O6
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: -976.617125761 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9324 2.9915 -0.0873 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8910 -97.9838 -112.9499 -5.4656 -2.1760 1.9060

JOB |

Energies

Energy Value Units
SCF Done: -976.617125761 Eh
Zero-point correction 0.298303 Eh
Thermal correction to Energy 0.320423 Eh
Thermal correction to Enthalpy 0.321367 Eh
Thermal correction to Gibbs Free Energy 0.244037 Eh
Sum of electronic and zero-point Energies -976.318822 Eh
Sum of electronic and thermal Energies -976.296703 Eh
Sum of electronic and thermal Enthalpies -976.295759 Eh
Sum of electronic and thermal Free Energies -976.373089 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9324 2.9915 -0.0873 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8910 -97.9838 -112.9499 -5.4656 -2.1759 1.9060

JOB |

Energies

Energy Value Units
SCF Done: -977.714136003 Eh

Energy Value Units
HF -977.714136 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8837 2.9179 -0.3318 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0144 -99.8477 -114.0114 -5.3104 -2.2144 2.1776

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