GENERAL INFO

Title: /88 88_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475917
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H22BN4
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: -561.304786468 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5944 0.7793 -3.8724 5.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2075 -81.5438 -87.0892 0.8960 -1.0863 1.2892

JOB |

Energies

Energy Value Units
SCF Done: -561.304786468 Eh
Zero-point correction 0.313072 Eh
Thermal correction to Energy 0.328353 Eh
Thermal correction to Enthalpy 0.329298 Eh
Thermal correction to Gibbs Free Energy 0.270652 Eh
Sum of electronic and zero-point Energies -560.991714 Eh
Sum of electronic and thermal Energies -560.976433 Eh
Sum of electronic and thermal Enthalpies -560.975489 Eh
Sum of electronic and thermal Free Energies -561.034134 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5944 0.7793 -3.8724 5.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2075 -81.5438 -87.0892 0.8960 -1.0863 1.2892

JOB |

Energies

Energy Value Units
SCF Done: -561.915537434 Eh

Energy Value Units
HF -561.9155374 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4468 0.7341 -3.8298 5.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2024 -82.3873 -87.9688 0.9060 -0.9056 1.3184

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