GENERAL INFO

Title: /41 41_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474826
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H22BN2
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: -566.116559668 Eh

Spin

S^2

S**2 before annihilation = 0.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5007 -4.3522 -0.5624 5.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8148 -101.4783 -82.6355 -8.7140 -1.0875 -1.4776

JOB |

Energies

Energy Value Units
SCF Done: -566.116559668 Eh
Zero-point correction 0.313293 Eh
Thermal correction to Energy 0.329890 Eh
Thermal correction to Enthalpy 0.330834 Eh
Thermal correction to Gibbs Free Energy 0.267317 Eh
Sum of electronic and zero-point Energies -565.803267 Eh
Sum of electronic and thermal Energies -565.786670 Eh
Sum of electronic and thermal Enthalpies -565.785726 Eh
Sum of electronic and thermal Free Energies -565.849243 Eh

Spin

S^2

S**2 before annihilation = 0.7816

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5007 -4.3522 -0.5624 5.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8148 -101.4783 -82.6355 -8.7140 -1.0875 -1.4776

JOB |

Energies

Energy Value Units
SCF Done: -566.726055662 Eh

Energy Value Units
HF -566.7260557 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7626 -4.1953 -0.6064 5.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9059 -102.0941 -83.1282 -8.2912 -0.9385 -1.4278

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