GENERAL INFO

Title: /106 106_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476315
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H31BN3
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: -1044.96378348 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -3.4669 -4.1928 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3042 -157.6977 -166.4035 -0.5043 2.0764 -5.9257

JOB |

Energies

Energy Value Units
SCF Done: -1044.96378348 Eh
Zero-point correction 0.488842 Eh
Thermal correction to Energy 0.514560 Eh
Thermal correction to Enthalpy 0.515504 Eh
Thermal correction to Gibbs Free Energy 0.431044 Eh
Sum of electronic and zero-point Energies -1044.474942 Eh
Sum of electronic and thermal Energies -1044.449223 Eh
Sum of electronic and thermal Enthalpies -1044.448279 Eh
Sum of electronic and thermal Free Energies -1044.532740 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -3.4669 -4.1928 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3042 -157.6977 -166.4035 -0.5043 2.0763 -5.9257

JOB |

Energies

Energy Value Units
SCF Done: -1046.07407831 Eh

Energy Value Units
HF -1046.0740783 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1057 -3.4547 -4.0273 5.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9421 -158.9184 -167.2075 -0.5202 2.0689 -5.7480

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