GENERAL INFO

Title: /70 70_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475529
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3
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: -504.787421904 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2943 -3.2704 -2.7336 5.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4299 -73.5814 -80.4815 3.0293 -0.6328 -9.1424

JOB |

Energies

Energy Value Units
SCF Done: -504.787421904 Eh
Zero-point correction 0.265697 Eh
Thermal correction to Energy 0.280823 Eh
Thermal correction to Enthalpy 0.281767 Eh
Thermal correction to Gibbs Free Energy 0.222692 Eh
Sum of electronic and zero-point Energies -504.521725 Eh
Sum of electronic and thermal Energies -504.506599 Eh
Sum of electronic and thermal Enthalpies -504.505655 Eh
Sum of electronic and thermal Free Energies -504.564730 Eh

Spin

S^2

S**2 before annihilation = 0.7677

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2943 -3.2704 -2.7336 5.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4299 -73.5814 -80.4815 3.0293 -0.6328 -9.1424

JOB |

Energies

Energy Value Units
SCF Done: -505.334489644 Eh

Energy Value Units
HF -505.3344896 Eh

Spin

S^2

S**2 before annihilation = 0.7672

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 -3.1629 -2.7368 5.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1532 -74.1519 -81.0071 3.0309 -0.3307 -9.0348

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