GENERAL INFO

Title: /124 124_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476714
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H22BN2
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: -451.899550019 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7656 -2.7389 -0.8953 4.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7717 -70.5932 -75.5847 -3.1416 -3.0966 -0.9564

JOB |

Energies

Energy Value Units
SCF Done: -451.899550019 Eh
Zero-point correction 0.298667 Eh
Thermal correction to Energy 0.312801 Eh
Thermal correction to Enthalpy 0.313745 Eh
Thermal correction to Gibbs Free Energy 0.257028 Eh
Sum of electronic and zero-point Energies -451.600883 Eh
Sum of electronic and thermal Energies -451.586749 Eh
Sum of electronic and thermal Enthalpies -451.585805 Eh
Sum of electronic and thermal Free Energies -451.642522 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7656 -2.7389 -0.8953 4.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7717 -70.5932 -75.5847 -3.1416 -3.0966 -0.9564

JOB |

Energies

Energy Value Units
SCF Done: -452.390492811 Eh

Energy Value Units
HF -452.3904928 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7310 -2.5700 -0.8477 4.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6928 -71.2806 -76.2690 -2.9970 -3.1711 -0.8402

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