GENERAL INFO

Title: /71 71_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475546
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN2O4
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: -747.737984855 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6573 1.1361 -2.9709 4.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1722 -88.9397 -93.2972 -9.8998 0.4076 9.4698

JOB |

Energies

Energy Value Units
SCF Done: -747.737984855 Eh
Zero-point correction 0.230703 Eh
Thermal correction to Energy 0.247858 Eh
Thermal correction to Enthalpy 0.248802 Eh
Thermal correction to Gibbs Free Energy 0.183191 Eh
Sum of electronic and zero-point Energies -747.507281 Eh
Sum of electronic and thermal Energies -747.490127 Eh
Sum of electronic and thermal Enthalpies -747.489183 Eh
Sum of electronic and thermal Free Energies -747.554794 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6573 1.1361 -2.9709 4.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1722 -88.9397 -93.2972 -9.8998 0.4076 9.4698

JOB |

Energies

Energy Value Units
SCF Done: -748.576752357 Eh

Energy Value Units
HF -748.5767524 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7411 1.0722 -2.7460 4.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6821 -89.9067 -93.8320 -9.8918 0.4328 9.5658

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