GENERAL INFO

Title: /105 105_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476283
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BNO6
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: -1152.05668861 Eh

Spin

S^2

S**2 before annihilation = 0.7924

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9517 1.8337 -0.1904 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1241 -130.4398 -134.2522 3.7407 4.7759 -10.6466

JOB |

Energies

Energy Value Units
SCF Done: -1152.05668861 Eh
Zero-point correction 0.363822 Eh
Thermal correction to Energy 0.389287 Eh
Thermal correction to Enthalpy 0.390231 Eh
Thermal correction to Gibbs Free Energy 0.305864 Eh
Sum of electronic and zero-point Energies -1151.692867 Eh
Sum of electronic and thermal Energies -1151.667402 Eh
Sum of electronic and thermal Enthalpies -1151.666458 Eh
Sum of electronic and thermal Free Energies -1151.750825 Eh

Spin

S^2

S**2 before annihilation = 0.7924

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9517 1.8337 -0.1904 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1241 -130.4398 -134.2522 3.7407 4.7760 -10.6466

JOB |

Energies

Energy Value Units
SCF Done: -1153.33190093 Eh

Energy Value Units
HF -1153.3319009 Eh

Spin

S^2

S**2 before annihilation = 0.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 1.8137 -0.2638 2.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8878 -132.0660 -135.0043 4.2401 4.4823 -10.5939

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