GENERAL INFO

Title: /12 12_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474140
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BN6O4
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: -1194.84611721 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6617 -1.8772 -1.7411 9.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3712 -135.0098 -155.7831 -21.5779 -1.9511 -2.8340

JOB |

Energies

Energy Value Units
SCF Done: -1194.84611721 Eh
Zero-point correction 0.285429 Eh
Thermal correction to Energy 0.309314 Eh
Thermal correction to Enthalpy 0.310259 Eh
Thermal correction to Gibbs Free Energy 0.229554 Eh
Sum of electronic and zero-point Energies -1194.560688 Eh
Sum of electronic and thermal Energies -1194.536803 Eh
Sum of electronic and thermal Enthalpies -1194.535859 Eh
Sum of electronic and thermal Free Energies -1194.616563 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6617 -1.8772 -1.7411 9.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3713 -135.0098 -155.7831 -21.5779 -1.9511 -2.8340

JOB |

Energies

Energy Value Units
SCF Done: -1196.17161634 Eh

Energy Value Units
HF -1196.1716163 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6876 -1.8680 -1.8170 10.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5225 -136.1292 -157.6045 -21.5759 -1.5740 -2.6714

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