GENERAL INFO

Title: /86 86_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475885
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN5
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: -614.212443781 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7276 3.4115 -0.1310 4.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8654 -78.3444 -79.1906 -8.4628 0.3185 2.7763

JOB |

Energies

Energy Value Units
SCF Done: -614.212443781 Eh
Zero-point correction 0.284423 Eh
Thermal correction to Energy 0.299923 Eh
Thermal correction to Enthalpy 0.300867 Eh
Thermal correction to Gibbs Free Energy 0.239567 Eh
Sum of electronic and zero-point Energies -613.928021 Eh
Sum of electronic and thermal Energies -613.912521 Eh
Sum of electronic and thermal Enthalpies -613.911577 Eh
Sum of electronic and thermal Free Energies -613.972877 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7276 3.4115 -0.1310 4.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8654 -78.3444 -79.1906 -8.4628 0.3186 2.7763

JOB |

Energies

Energy Value Units
SCF Done: -614.882743538 Eh

Energy Value Units
HF -614.8827435 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7537 3.3851 -0.1348 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9156 -79.1300 -80.3437 -8.6120 0.2098 2.6489

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