GENERAL INFO

Title: /34 34_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474651
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BNO
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: -659.670605424 Eh

Spin

S^2

S**2 before annihilation = 0.8067

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 -0.9801 -0.7835 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0726 -99.1608 -91.7039 0.3194 0.1503 -2.7755

JOB |

Energies

Energy Value Units
SCF Done: -659.670605424 Eh
Zero-point correction 0.275238 Eh
Thermal correction to Energy 0.290817 Eh
Thermal correction to Enthalpy 0.291761 Eh
Thermal correction to Gibbs Free Energy 0.230392 Eh
Sum of electronic and zero-point Energies -659.395368 Eh
Sum of electronic and thermal Energies -659.379788 Eh
Sum of electronic and thermal Enthalpies -659.378844 Eh
Sum of electronic and thermal Free Energies -659.440214 Eh

Spin

S^2

S**2 before annihilation = 0.8067

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 -0.9801 -0.7835 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0726 -99.1608 -91.7039 0.3194 0.1503 -2.7755

JOB |

Energies

Energy Value Units
SCF Done: -660.381213522 Eh

Energy Value Units
HF -660.3812135 Eh

Spin

S^2

S**2 before annihilation = 0.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 -0.9057 -0.6899 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0812 -99.7975 -92.3477 -0.0023 -0.1197 -3.1389

Report data Creative Commons License
This HTML file Creative Commons License