GENERAL INFO

Title: /136 136_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476954
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H21BN3
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: -505.991927265 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2188 0.1304 -5.3142 5.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2547 -69.9182 -87.8155 -0.3255 -2.9728 0.1703

JOB |

Energies

Energy Value Units
SCF Done: -505.991927265 Eh
Zero-point correction 0.289560 Eh
Thermal correction to Energy 0.305225 Eh
Thermal correction to Enthalpy 0.306170 Eh
Thermal correction to Gibbs Free Energy 0.245670 Eh
Sum of electronic and zero-point Energies -505.702367 Eh
Sum of electronic and thermal Energies -505.686702 Eh
Sum of electronic and thermal Enthalpies -505.685758 Eh
Sum of electronic and thermal Free Energies -505.746257 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2188 0.1304 -5.3142 5.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2547 -69.9182 -87.8155 -0.3255 -2.9728 0.1703

JOB |

Energies

Energy Value Units
SCF Done: -506.539263843 Eh

Energy Value Units
HF -506.5392638 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2411 0.1146 -5.2126 5.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0329 -70.7821 -88.3069 -0.3739 -2.9686 0.1162

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