GENERAL INFO

Title: /138 138_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477000
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H35BN3O2
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: -1045.36715900 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4162 -2.0292 -1.9034 2.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0526 -156.6443 -160.9430 -0.5401 5.8540 -9.6986

JOB |

Energies

Energy Value Units
SCF Done: -1045.36715900 Eh
Zero-point correction 0.519178 Eh
Thermal correction to Energy 0.545362 Eh
Thermal correction to Enthalpy 0.546306 Eh
Thermal correction to Gibbs Free Energy 0.465097 Eh
Sum of electronic and zero-point Energies -1044.847981 Eh
Sum of electronic and thermal Energies -1044.821797 Eh
Sum of electronic and thermal Enthalpies -1044.820853 Eh
Sum of electronic and thermal Free Energies -1044.902062 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4162 -2.0292 -1.9034 2.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0526 -156.6444 -160.9430 -0.5401 5.8540 -9.6986

JOB |

Energies

Energy Value Units
SCF Done: -1046.49993752 Eh

Energy Value Units
HF -1046.4999375 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3711 -2.2308 -1.8803 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4163 -157.5710 -161.3761 -0.6394 5.6092 -9.1505

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