GENERAL INFO

Title: /43 43_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474854
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BN2
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: -604.190976403 Eh

Spin

S^2

S**2 before annihilation = 0.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5010 -2.4211 0.1281 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2420 -101.5336 -89.1278 1.9164 -0.1026 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -604.190976403 Eh
Zero-point correction 0.323591 Eh
Thermal correction to Energy 0.339817 Eh
Thermal correction to Enthalpy 0.340762 Eh
Thermal correction to Gibbs Free Energy 0.277648 Eh
Sum of electronic and zero-point Energies -603.867385 Eh
Sum of electronic and thermal Energies -603.851159 Eh
Sum of electronic and thermal Enthalpies -603.850215 Eh
Sum of electronic and thermal Free Energies -603.913329 Eh

Spin

S^2

S**2 before annihilation = 0.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5010 -2.4211 0.1281 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2420 -101.5336 -89.1278 1.9164 -0.1026 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -604.838693616 Eh

Energy Value Units
HF -604.8386936 Eh

Spin

S^2

S**2 before annihilation = 0.7774

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 -2.2901 0.1308 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4438 -102.6129 -89.7207 2.3795 -0.1341 0.0122

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