GENERAL INFO

Title: /82 82_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475770
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BN2O6
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: -975.454053680 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3142 -0.7210 -0.5577 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4847 -109.1126 -101.1243 -1.4474 -7.0922 2.0898

JOB |

Energies

Energy Value Units
SCF Done: -975.454053680 Eh
Zero-point correction 0.280380 Eh
Thermal correction to Energy 0.300961 Eh
Thermal correction to Enthalpy 0.301906 Eh
Thermal correction to Gibbs Free Energy 0.228549 Eh
Sum of electronic and zero-point Energies -975.173674 Eh
Sum of electronic and thermal Energies -975.153092 Eh
Sum of electronic and thermal Enthalpies -975.152148 Eh
Sum of electronic and thermal Free Energies -975.225505 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3142 -0.7210 -0.5577 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4847 -109.1126 -101.1243 -1.4475 -7.0922 2.0898

JOB |

Energies

Energy Value Units
SCF Done: -976.548462837 Eh

Energy Value Units
HF -976.5484628 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2519 -0.7977 -0.6354 2.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5555 -110.4423 -102.3115 -0.9854 -6.9731 2.2882

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