GENERAL INFO

Title: /125 125_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476716
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO4
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: -850.731095793 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2781 2.4698 0.4024 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7211 -111.8893 -110.1243 5.7208 5.2588 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -850.731095794 Eh
Zero-point correction 0.354207 Eh
Thermal correction to Energy 0.374307 Eh
Thermal correction to Enthalpy 0.375251 Eh
Thermal correction to Gibbs Free Energy 0.302887 Eh
Sum of electronic and zero-point Energies -850.376889 Eh
Sum of electronic and thermal Energies -850.356789 Eh
Sum of electronic and thermal Enthalpies -850.355845 Eh
Sum of electronic and thermal Free Energies -850.428209 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2781 2.4698 0.4024 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7211 -111.8893 -110.1243 5.7208 5.2588 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -851.674106089 Eh

Energy Value Units
HF -851.6741061 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3235 2.5057 0.5067 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6731 -113.4866 -110.8324 5.9895 5.4626 0.1927

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