GENERAL INFO

Title: /37 38_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474708
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H17BN3O2
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: -958.410600558 Eh

Spin

S^2

S**2 before annihilation = 0.8055

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9536 4.2540 1.5267 6.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8982 -122.2766 -130.5725 -15.7379 2.2705 1.8062

JOB |

Energies

Energy Value Units
SCF Done: -958.410600558 Eh
Zero-point correction 0.308871 Eh
Thermal correction to Energy 0.328173 Eh
Thermal correction to Enthalpy 0.329117 Eh
Thermal correction to Gibbs Free Energy 0.257504 Eh
Sum of electronic and zero-point Energies -958.101729 Eh
Sum of electronic and thermal Energies -958.082427 Eh
Sum of electronic and thermal Enthalpies -958.081483 Eh
Sum of electronic and thermal Free Energies -958.153096 Eh

Spin

S^2

S**2 before annihilation = 0.8055

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9536 4.2540 1.5267 6.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8982 -122.2766 -130.5725 -15.7379 2.2705 1.8062

JOB |

Energies

Energy Value Units
SCF Done: -959.450360998 Eh

Energy Value Units
HF -959.450361 Eh

Spin

S^2

S**2 before annihilation = 0.8049

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5100 4.2777 1.4161 7.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9105 -122.6160 -131.0599 -16.2906 2.6470 2.0722

Report data Creative Commons License
This HTML file Creative Commons License