GENERAL INFO

Title: /124 124_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476706
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BNO
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: -470.528848936 Eh

Spin

S^2

S**2 before annihilation = 0.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -3.7628 1.9102 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5528 -69.7362 -73.2615 2.0519 -2.3120 2.0901

JOB |

Energies

Energy Value Units
SCF Done: -470.528848936 Eh
Zero-point correction 0.267908 Eh
Thermal correction to Energy 0.281374 Eh
Thermal correction to Enthalpy 0.282318 Eh
Thermal correction to Gibbs Free Energy 0.227104 Eh
Sum of electronic and zero-point Energies -470.260941 Eh
Sum of electronic and thermal Energies -470.247475 Eh
Sum of electronic and thermal Enthalpies -470.246531 Eh
Sum of electronic and thermal Free Energies -470.301745 Eh

Spin

S^2

S**2 before annihilation = 0.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -3.7628 1.9102 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5528 -69.7362 -73.2615 2.0519 -2.3120 2.0901

JOB |

Energies

Energy Value Units
SCF Done: -471.046057093 Eh

Energy Value Units
HF -471.0460571 Eh

Spin

S^2

S**2 before annihilation = 0.7723

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1814 -3.6466 1.9045 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1567 -70.5157 -73.6708 1.6863 -2.2648 1.9975

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