GENERAL INFO

Title: /81 81_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475769
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3
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: -504.806141628 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -5.5503 0.2351 5.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7177 -78.6936 -69.4231 6.6724 2.9653 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -504.806141628 Eh
Zero-point correction 0.267528 Eh
Thermal correction to Energy 0.282842 Eh
Thermal correction to Enthalpy 0.283787 Eh
Thermal correction to Gibbs Free Energy 0.224350 Eh
Sum of electronic and zero-point Energies -504.538613 Eh
Sum of electronic and thermal Energies -504.523299 Eh
Sum of electronic and thermal Enthalpies -504.522355 Eh
Sum of electronic and thermal Free Energies -504.581792 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -5.5503 0.2351 5.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7177 -78.6936 -69.4231 6.6724 2.9653 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -505.355729757 Eh

Energy Value Units
HF -505.3557298 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 -5.4738 0.2258 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7019 -79.5123 -70.4966 6.7559 2.9508 -0.4819

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