GENERAL INFO

Title: /8 8_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475725
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H16BN6
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: -895.440215692 Eh

Spin

S^2

S**2 before annihilation = 0.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4258 7.2152 2.4897 15.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9326 -118.4054 -125.2527 -14.7952 -4.3366 8.9563

JOB |

Energies

Energy Value Units
SCF Done: -895.440215692 Eh
Zero-point correction 0.289749 Eh
Thermal correction to Energy 0.309815 Eh
Thermal correction to Enthalpy 0.310759 Eh
Thermal correction to Gibbs Free Energy 0.238731 Eh
Sum of electronic and zero-point Energies -895.150467 Eh
Sum of electronic and thermal Energies -895.130401 Eh
Sum of electronic and thermal Enthalpies -895.129456 Eh
Sum of electronic and thermal Free Energies -895.201485 Eh

Spin

S^2

S**2 before annihilation = 0.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4258 7.2152 2.4897 15.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9326 -118.4054 -125.2527 -14.7952 -4.3366 8.9563

JOB |

Energies

Energy Value Units
SCF Done: -896.415259227 Eh

Energy Value Units
HF -896.4152592 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6828 7.3818 2.5492 15.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3943 -119.3475 -126.2912 -15.2404 -4.3424 9.5149

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