GENERAL INFO

Title: /8 8_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475715
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BN5O
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: -914.095592137 Eh

Spin

S^2

S**2 before annihilation = 0.8199

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6128 -0.2753 1.1664 14.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5290 -117.8735 -125.6470 0.9357 -5.4686 -6.4496

JOB |

Energies

Energy Value Units
SCF Done: -914.095592137 Eh
Zero-point correction 0.256214 Eh
Thermal correction to Energy 0.275475 Eh
Thermal correction to Enthalpy 0.276419 Eh
Thermal correction to Gibbs Free Energy 0.206456 Eh
Sum of electronic and zero-point Energies -913.839378 Eh
Sum of electronic and thermal Energies -913.820118 Eh
Sum of electronic and thermal Enthalpies -913.819173 Eh
Sum of electronic and thermal Free Energies -913.889136 Eh

Spin

S^2

S**2 before annihilation = 0.8199

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6128 -0.2753 1.1664 14.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5290 -117.8735 -125.6470 0.9357 -5.4686 -6.4496

JOB |

Energies

Energy Value Units
SCF Done: -915.092562201 Eh

Energy Value Units
HF -915.0925622 Eh

Spin

S^2

S**2 before annihilation = 0.8189

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8078 -0.4026 1.1468 14.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7518 -119.1625 -126.4567 1.2356 -5.3506 -6.6582

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