GENERAL INFO

Title: /35 35_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474658
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H19BNO2
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: -926.364554976 Eh

Spin

S^2

S**2 before annihilation = 0.7826

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6875 0.7674 -2.2551 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4936 -135.3825 -122.6956 -4.9523 1.5609 -0.7875

JOB |

Energies

Energy Value Units
SCF Done: -926.364554976 Eh
Zero-point correction 0.332524 Eh
Thermal correction to Energy 0.352187 Eh
Thermal correction to Enthalpy 0.353131 Eh
Thermal correction to Gibbs Free Energy 0.282432 Eh
Sum of electronic and zero-point Energies -926.032031 Eh
Sum of electronic and thermal Energies -926.012368 Eh
Sum of electronic and thermal Enthalpies -926.011424 Eh
Sum of electronic and thermal Free Energies -926.082122 Eh

Spin

S^2

S**2 before annihilation = 0.7826

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6875 0.7674 -2.2551 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4936 -135.3825 -122.6956 -4.9523 1.5609 -0.7875

JOB |

Energies

Energy Value Units
SCF Done: -927.363104030 Eh

Energy Value Units
HF -927.363104 Eh

Spin

S^2

S**2 before annihilation = 0.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7795 0.7574 -2.0709 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8332 -135.7934 -123.0883 -4.4668 1.3153 -0.2629

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