GENERAL INFO

Title: /85 85_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475838
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BN5
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: -612.988945345 Eh

Spin

S^2

S**2 before annihilation = 0.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8526 3.6578 -0.1880 5.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7384 -80.4248 -73.6659 8.3341 0.8170 -2.3616

JOB |

Energies

Energy Value Units
SCF Done: -612.988945345 Eh
Zero-point correction 0.260379 Eh
Thermal correction to Energy 0.275430 Eh
Thermal correction to Enthalpy 0.276375 Eh
Thermal correction to Gibbs Free Energy 0.216744 Eh
Sum of electronic and zero-point Energies -612.728567 Eh
Sum of electronic and thermal Energies -612.713515 Eh
Sum of electronic and thermal Enthalpies -612.712571 Eh
Sum of electronic and thermal Free Energies -612.772201 Eh

Spin

S^2

S**2 before annihilation = 0.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8526 3.6578 -0.1880 5.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7384 -80.4248 -73.6659 8.3341 0.8170 -2.3616

JOB |

Energies

Energy Value Units
SCF Done: -613.657928022 Eh

Energy Value Units
HF -613.657928 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9575 3.6366 -0.1687 5.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0525 -81.4318 -74.6401 8.4598 0.7183 -2.2849

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