GENERAL INFO

Title: /25 25_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474443
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C12H18BN2
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: -601.728185129 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6067 -3.0766 -0.3685 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5621 -94.9258 -89.2567 3.0416 2.7990 -7.0761

JOB |

Energies

Energy Value Units
SCF Done: -601.728185129 Eh
Zero-point correction 0.277160 Eh
Thermal correction to Energy 0.292498 Eh
Thermal correction to Enthalpy 0.293442 Eh
Thermal correction to Gibbs Free Energy 0.231808 Eh
Sum of electronic and zero-point Energies -601.451025 Eh
Sum of electronic and thermal Energies -601.435687 Eh
Sum of electronic and thermal Enthalpies -601.434743 Eh
Sum of electronic and thermal Free Energies -601.496377 Eh

Spin

S^2

S**2 before annihilation = 0.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6067 -3.0766 -0.3685 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5621 -94.9258 -89.2567 3.0416 2.7990 -7.0761

JOB |

Energies

Energy Value Units
SCF Done: -602.374157044 Eh

Energy Value Units
HF -602.374157 Eh

Spin

S^2

S**2 before annihilation = 0.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8875 -2.9904 -0.3404 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7271 -95.9202 -89.8784 3.6659 3.1042 -7.4621

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