GENERAL INFO

Title: /51 51_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475051
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H25BN3O
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: -850.009022978 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8853 -3.4939 -2.9359 5.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5735 -121.0631 -119.4003 -1.9851 0.0707 -0.1019

JOB |

Energies

Energy Value Units
SCF Done: -850.009022978 Eh
Zero-point correction 0.383513 Eh
Thermal correction to Energy 0.405346 Eh
Thermal correction to Enthalpy 0.406291 Eh
Thermal correction to Gibbs Free Energy 0.331165 Eh
Sum of electronic and zero-point Energies -849.625510 Eh
Sum of electronic and thermal Energies -849.603677 Eh
Sum of electronic and thermal Enthalpies -849.602732 Eh
Sum of electronic and thermal Free Energies -849.677858 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8853 -3.4939 -2.9359 5.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5734 -121.0631 -119.4003 -1.9851 0.0707 -0.1019

JOB |

Energies

Energy Value Units
SCF Done: -850.926549666 Eh

Energy Value Units
HF -850.9265497 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7569 -3.4123 -2.8553 5.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4533 -122.0929 -120.3159 -2.4829 0.2069 -0.2655

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