GENERAL INFO

Title: /71 71_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475545
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H15BN3
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: -426.237637025 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -5.3770 0.0004 6.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1142 -75.2512 -52.8546 4.6823 -0.0032 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -426.237637025 Eh
Zero-point correction 0.210562 Eh
Thermal correction to Energy 0.222424 Eh
Thermal correction to Enthalpy 0.223368 Eh
Thermal correction to Gibbs Free Energy 0.171058 Eh
Sum of electronic and zero-point Energies -426.027075 Eh
Sum of electronic and thermal Energies -426.015213 Eh
Sum of electronic and thermal Enthalpies -426.014269 Eh
Sum of electronic and thermal Free Energies -426.066579 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -5.3770 0.0004 6.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1142 -75.2512 -52.8546 4.6823 -0.0031 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -426.702860852 Eh

Energy Value Units
HF -426.7028609 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6558 -5.2696 0.0004 5.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0477 -75.7398 -53.4268 4.8168 -0.0032 0.0034

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