GENERAL INFO

Title: /31 31_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474588
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H17BNO4
Calculation type: Geometry optimization TS
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: -923.223486382 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5401 4.4489 0.5571 7.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0561 -108.0982 -122.6879 11.9277 -4.5387 -1.5393

JOB |

Energies

Energy Value Units
SCF Done: -923.223486382 Eh
Zero-point correction 0.291009 Eh
Thermal correction to Energy 0.310202 Eh
Thermal correction to Enthalpy 0.311146 Eh
Thermal correction to Gibbs Free Energy 0.241539 Eh
Sum of electronic and zero-point Energies -922.932477 Eh
Sum of electronic and thermal Energies -922.913285 Eh
Sum of electronic and thermal Enthalpies -922.912341 Eh
Sum of electronic and thermal Free Energies -922.981948 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5401 4.4489 0.5571 7.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0561 -108.0982 -122.6879 11.9277 -4.5387 -1.5393

JOB |

Energies

Energy Value Units
SCF Done: -924.240225387 Eh

Energy Value Units
HF -924.2402254 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6450 4.3961 0.4654 7.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4762 -108.3506 -123.6886 12.0699 -4.3726 -1.4153

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