GENERAL INFO

Title: /41 41_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474830
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BNO4
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: -887.617896382 Eh

Spin

S^2

S**2 before annihilation = 0.7901

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1693 2.1843 0.1436 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0072 -119.8835 -111.4186 -1.8553 -7.5507 -6.3564

JOB |

Energies

Energy Value Units
SCF Done: -887.617896382 Eh
Zero-point correction 0.332387 Eh
Thermal correction to Energy 0.354462 Eh
Thermal correction to Enthalpy 0.355407 Eh
Thermal correction to Gibbs Free Energy 0.277249 Eh
Sum of electronic and zero-point Energies -887.285509 Eh
Sum of electronic and thermal Energies -887.263434 Eh
Sum of electronic and thermal Enthalpies -887.262490 Eh
Sum of electronic and thermal Free Energies -887.340648 Eh

Spin

S^2

S**2 before annihilation = 0.7901

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1693 2.1843 0.1436 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0072 -119.8834 -111.4186 -1.8553 -7.5508 -6.3564

JOB |

Energies

Energy Value Units
SCF Done: -888.600172435 Eh

Energy Value Units
HF -888.6001724 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2195 2.0707 -0.0038 3.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6008 -120.8969 -112.4494 -2.2673 -7.9157 -5.9294

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