GENERAL INFO

Title: /59 59_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475225
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: -826.247930184 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 -5.2576 -6.1545 8.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8188 -104.3481 -108.7853 10.4359 -9.8718 -1.3956

JOB |

Energies

Energy Value Units
SCF Done: -826.247930184 Eh
Zero-point correction 0.284542 Eh
Thermal correction to Energy 0.304507 Eh
Thermal correction to Enthalpy 0.305452 Eh
Thermal correction to Gibbs Free Energy 0.234633 Eh
Sum of electronic and zero-point Energies -825.963388 Eh
Sum of electronic and thermal Energies -825.943423 Eh
Sum of electronic and thermal Enthalpies -825.942479 Eh
Sum of electronic and thermal Free Energies -826.013297 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 -5.2576 -6.1545 8.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8188 -104.3481 -108.7853 10.4359 -9.8718 -1.3956

JOB |

Energies

Energy Value Units
SCF Done: -827.167721250 Eh

Energy Value Units
HF -827.1677213 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3363 -5.3967 -6.1430 8.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9941 -105.7635 -109.3105 10.4022 -9.5173 -1.4160

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