GENERAL INFO

Title: /29 29_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474526
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN4
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: -673.106907332 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 1.5929 0.2604 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2112 -98.6777 -96.5054 -0.5135 -0.5806 2.7463

JOB |

Energies

Energy Value Units
SCF Done: -673.106907332 Eh
Zero-point correction 0.283187 Eh
Thermal correction to Energy 0.299203 Eh
Thermal correction to Enthalpy 0.300148 Eh
Thermal correction to Gibbs Free Energy 0.237259 Eh
Sum of electronic and zero-point Energies -672.823721 Eh
Sum of electronic and thermal Energies -672.807704 Eh
Sum of electronic and thermal Enthalpies -672.806760 Eh
Sum of electronic and thermal Free Energies -672.869648 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 1.5929 0.2604 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2112 -98.6777 -96.5054 -0.5135 -0.5806 2.7463

JOB |

Energies

Energy Value Units
SCF Done: -673.832536156 Eh

Energy Value Units
HF -673.8325362 Eh

Spin

S^2

S**2 before annihilation = 0.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6883 1.3958 0.3368 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6340 -99.8013 -97.2919 -0.1965 -0.7545 3.0866

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