GENERAL INFO

Title: /108 108_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476359
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H26BN2O5
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: -1439.12667781 Eh

Spin

S^2

S**2 before annihilation = 0.7707

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2241 -5.2010 -2.9617 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5336 -180.8301 -185.0348 -10.4582 -2.0264 -6.7303

JOB |

Energies

Energy Value Units
SCF Done: -1439.12667781 Eh
Zero-point correction 0.469688 Eh
Thermal correction to Energy 0.499834 Eh
Thermal correction to Enthalpy 0.500778 Eh
Thermal correction to Gibbs Free Energy 0.406840 Eh
Sum of electronic and zero-point Energies -1438.656989 Eh
Sum of electronic and thermal Energies -1438.626844 Eh
Sum of electronic and thermal Enthalpies -1438.625900 Eh
Sum of electronic and thermal Free Energies -1438.719837 Eh

Spin

S^2

S**2 before annihilation = 0.7707

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2241 -5.2010 -2.9617 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5336 -180.8301 -185.0349 -10.4582 -2.0265 -6.7303

JOB |

Energies

Energy Value Units
SCF Done: -1440.69095397 Eh

Energy Value Units
HF -1440.690954 Eh

Spin

S^2

S**2 before annihilation = 0.7710

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3610 -5.2462 -3.1343 6.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2585 -182.8119 -186.6406 -10.0589 -1.5595 -6.8660

Report data Creative Commons License
This HTML file Creative Commons License