GENERAL INFO

Title: /132 132_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476870
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H28BN2O4
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: -1403.23037664 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9049 -5.1839 -0.7661 5.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0135 -212.7065 -189.6237 18.0941 -5.7688 -5.3453

JOB |

Energies

Energy Value Units
SCF Done: -1403.23037664 Eh
Zero-point correction 0.494025 Eh
Thermal correction to Energy 0.522959 Eh
Thermal correction to Enthalpy 0.523904 Eh
Thermal correction to Gibbs Free Energy 0.428545 Eh
Sum of electronic and zero-point Energies -1402.736352 Eh
Sum of electronic and thermal Energies -1402.707417 Eh
Sum of electronic and thermal Enthalpies -1402.706473 Eh
Sum of electronic and thermal Free Energies -1402.801832 Eh

Spin

S^2

S**2 before annihilation = 0.7813

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9049 -5.1839 -0.7661 5.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0135 -212.7065 -189.6237 18.0942 -5.7688 -5.3453

JOB |

Energies

Energy Value Units
SCF Done: -1404.75095659 Eh

Energy Value Units
HF -1404.7509566 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1556 -5.6033 -0.7854 6.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9067 -213.9528 -190.3733 18.9252 -5.6677 -4.6363

Report data Creative Commons License
This HTML file Creative Commons License