GENERAL INFO

Title: /39 39_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474758
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BNO
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: -506.221685648 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0699 -2.5163 -1.2007 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8458 -71.7007 -75.3776 -3.4813 4.2228 -3.3765

JOB |

Energies

Energy Value Units
SCF Done: -506.221685648 Eh
Zero-point correction 0.226396 Eh
Thermal correction to Energy 0.239009 Eh
Thermal correction to Enthalpy 0.239953 Eh
Thermal correction to Gibbs Free Energy 0.186713 Eh
Sum of electronic and zero-point Energies -505.995290 Eh
Sum of electronic and thermal Energies -505.982677 Eh
Sum of electronic and thermal Enthalpies -505.981732 Eh
Sum of electronic and thermal Free Energies -506.034972 Eh

Spin

S^2

S**2 before annihilation = 0.7888

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0699 -2.5163 -1.2007 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8458 -71.7007 -75.3776 -3.4813 4.2228 -3.3765

JOB |

Energies

Energy Value Units
SCF Done: -506.773569319 Eh

Energy Value Units
HF -506.7735693 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9373 -2.3314 -1.2043 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7855 -72.0891 -75.7464 -3.1899 4.3047 -3.1861

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