GENERAL INFO

Title: /33 33_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474619
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BF3N2O2
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: -1204.20462800 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4427 4.1754 0.4042 7.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0502 -140.7655 -132.3715 -18.5376 1.2196 3.8954

JOB |

Energies

Energy Value Units
SCF Done: -1204.20462800 Eh
Zero-point correction 0.337738 Eh
Thermal correction to Energy 0.361088 Eh
Thermal correction to Enthalpy 0.362032 Eh
Thermal correction to Gibbs Free Energy 0.281754 Eh
Sum of electronic and zero-point Energies -1203.866890 Eh
Sum of electronic and thermal Energies -1203.843540 Eh
Sum of electronic and thermal Enthalpies -1203.842596 Eh
Sum of electronic and thermal Free Energies -1203.922874 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4427 4.1754 0.4042 7.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0502 -140.7655 -132.3715 -18.5376 1.2196 3.8954

JOB |

Energies

Energy Value Units
SCF Done: -1205.54939498 Eh

Energy Value Units
HF -1205.549395 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2232 4.2701 0.2672 7.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8231 -141.9433 -133.1056 -18.9565 1.4599 4.0919

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