GENERAL INFO

Title: /108 108_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476343
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H26BN2O6
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: -1552.36959153 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 -3.3477 -1.8701 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3959 -201.0460 -185.1442 -11.0094 -8.8438 5.9374

JOB |

Energies

Energy Value Units
SCF Done: -1552.36959153 Eh
Zero-point correction 0.479756 Eh
Thermal correction to Energy 0.512056 Eh
Thermal correction to Enthalpy 0.513000 Eh
Thermal correction to Gibbs Free Energy 0.413413 Eh
Sum of electronic and zero-point Energies -1551.889836 Eh
Sum of electronic and thermal Energies -1551.857536 Eh
Sum of electronic and thermal Enthalpies -1551.856592 Eh
Sum of electronic and thermal Free Energies -1551.956179 Eh

Spin

S^2

S**2 before annihilation = 0.7678

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 -3.3477 -1.8701 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3959 -201.0460 -185.1442 -11.0094 -8.8438 5.9374

JOB |

Energies

Energy Value Units
SCF Done: -1554.06254103 Eh

Energy Value Units
HF -1554.062541 Eh

Spin

S^2

S**2 before annihilation = 0.7680

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9553 -3.2575 -1.9195 4.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2089 -204.0695 -186.5229 -10.8992 -8.4208 6.1467

Report data Creative Commons License
This HTML file Creative Commons License