GENERAL INFO

Title: /128 128_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476799
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C6H15BN3
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: -426.218835634 Eh

Spin

S^2

S**2 before annihilation = 0.7693

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8415 -4.4369 -1.2014 4.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5082 -72.6634 -55.2660 -4.3793 -1.7005 0.5311

JOB |

Energies

Energy Value Units
SCF Done: -426.218835634 Eh
Zero-point correction 0.210290 Eh
Thermal correction to Energy 0.221998 Eh
Thermal correction to Enthalpy 0.222942 Eh
Thermal correction to Gibbs Free Energy 0.171519 Eh
Sum of electronic and zero-point Energies -426.008546 Eh
Sum of electronic and thermal Energies -425.996838 Eh
Sum of electronic and thermal Enthalpies -425.995894 Eh
Sum of electronic and thermal Free Energies -426.047316 Eh

Spin

S^2

S**2 before annihilation = 0.7693

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8415 -4.4369 -1.2014 4.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5082 -72.6634 -55.2660 -4.3793 -1.7005 0.5311

JOB |

Energies

Energy Value Units
SCF Done: -426.683807512 Eh

Energy Value Units
HF -426.6838075 Eh

Spin

S^2

S**2 before annihilation = 0.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9538 -4.3800 -1.1271 4.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2566 -72.9945 -55.7180 -4.5598 -1.4985 0.5410

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