GENERAL INFO

Title: /102 102_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476230
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H21BN3
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: -658.279770621 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2489 -0.0004 -3.0346 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6700 -84.4424 -109.4658 -0.0008 -4.9805 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -658.279770621 Eh
Zero-point correction 0.314441 Eh
Thermal correction to Energy 0.331994 Eh
Thermal correction to Enthalpy 0.332938 Eh
Thermal correction to Gibbs Free Energy 0.267116 Eh
Sum of electronic and zero-point Energies -657.965329 Eh
Sum of electronic and thermal Energies -657.947777 Eh
Sum of electronic and thermal Enthalpies -657.946833 Eh
Sum of electronic and thermal Free Energies -658.012654 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2489 -0.0004 -3.0346 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6700 -84.4424 -109.4658 -0.0009 -4.9805 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -658.983505802 Eh

Energy Value Units
HF -658.9835058 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2661 -0.0004 -2.9031 4.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4502 -85.1230 -110.0568 -0.0008 -4.7900 -0.0050

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