GENERAL INFO

Title: /41 41_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474817
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H19BNO
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: -584.772055908 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 3.5735 0.3103 3.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2208 -87.8561 -84.5934 -5.9093 -1.4409 5.7847

JOB |

Energies

Energy Value Units
SCF Done: -584.772055908 Eh
Zero-point correction 0.282775 Eh
Thermal correction to Energy 0.298375 Eh
Thermal correction to Enthalpy 0.299320 Eh
Thermal correction to Gibbs Free Energy 0.238385 Eh
Sum of electronic and zero-point Energies -584.489281 Eh
Sum of electronic and thermal Energies -584.473681 Eh
Sum of electronic and thermal Enthalpies -584.472736 Eh
Sum of electronic and thermal Free Energies -584.533671 Eh

Spin

S^2

S**2 before annihilation = 0.7903

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 3.5735 0.3103 3.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2208 -87.8561 -84.5934 -5.9093 -1.4409 5.7847

JOB |

Energies

Energy Value Units
SCF Done: -585.406998520 Eh

Energy Value Units
HF -585.4069985 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 3.3686 0.1982 3.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4791 -88.8166 -85.1357 -5.4655 -1.5200 5.6367

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