GENERAL INFO

Title: /81 81_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475749
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O4
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: -826.277321426 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3144 -2.6954 0.1559 5.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2239 -91.5960 -106.8355 -3.8450 -6.7285 -0.0472

JOB |

Energies

Energy Value Units
SCF Done: -826.277321426 Eh
Zero-point correction 0.285797 Eh
Thermal correction to Energy 0.305965 Eh
Thermal correction to Enthalpy 0.306909 Eh
Thermal correction to Gibbs Free Energy 0.233860 Eh
Sum of electronic and zero-point Energies -825.991525 Eh
Sum of electronic and thermal Energies -825.971356 Eh
Sum of electronic and thermal Enthalpies -825.970412 Eh
Sum of electronic and thermal Free Energies -826.043462 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3144 -2.6953 0.1559 5.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2238 -91.5961 -106.8355 -3.8450 -6.7285 -0.0472

JOB |

Energies

Energy Value Units
SCF Done: -827.200608944 Eh

Energy Value Units
HF -827.2006089 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2288 -2.5923 0.2464 4.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4914 -93.0546 -108.0926 -3.7094 -6.8967 0.1344

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