GENERAL INFO

Title: /42 42_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474835
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO2
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: -658.759111886 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 2.1353 1.4298 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1795 -86.7731 -91.3689 -3.1090 -5.0004 -2.1880

JOB |

Energies

Energy Value Units
SCF Done: -658.759111886 Eh
Zero-point correction 0.266311 Eh
Thermal correction to Energy 0.282339 Eh
Thermal correction to Enthalpy 0.283284 Eh
Thermal correction to Gibbs Free Energy 0.223019 Eh
Sum of electronic and zero-point Energies -658.492801 Eh
Sum of electronic and thermal Energies -658.476772 Eh
Sum of electronic and thermal Enthalpies -658.475828 Eh
Sum of electronic and thermal Free Energies -658.536093 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 2.1353 1.4298 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1795 -86.7731 -91.3689 -3.1090 -5.0004 -2.1880

JOB |

Energies

Energy Value Units
SCF Done: -659.481637727 Eh

Energy Value Units
HF -659.4816377 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 2.1666 1.5049 2.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2743 -87.2405 -92.2822 -3.3280 -5.2655 -2.4236

Report data Creative Commons License
This HTML file Creative Commons License