GENERAL INFO

Title: /125 125_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476715
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: -850.725835524 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5321 2.3443 0.7945 4.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5513 -108.5010 -110.7312 8.1501 8.1042 -0.0531

JOB |

Energies

Energy Value Units
SCF Done: -850.725835524 Eh
Zero-point correction 0.355313 Eh
Thermal correction to Energy 0.375353 Eh
Thermal correction to Enthalpy 0.376297 Eh
Thermal correction to Gibbs Free Energy 0.304025 Eh
Sum of electronic and zero-point Energies -850.370522 Eh
Sum of electronic and thermal Energies -850.350483 Eh
Sum of electronic and thermal Enthalpies -850.349539 Eh
Sum of electronic and thermal Free Energies -850.421810 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5321 2.3443 0.7945 4.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5513 -108.5010 -110.7312 8.1501 8.1042 -0.0531

JOB |

Energies

Energy Value Units
SCF Done: -851.667923920 Eh

Energy Value Units
HF -851.6679239 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6813 2.2791 0.9300 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1291 -109.8976 -111.3723 8.2976 8.3203 0.1684

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