GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293542
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C41H28BF17O2Si
Calculation type: Geometry optimization TS
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3737.52068499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9316 2.2812 -1.9359 22.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.1183 -333.9367 -361.4680 -14.0054 7.9844 -7.5306

JOB |

Energies

Energy Value Units
SCF Done: -3737.52068499 Eh
Zero-point correction 0.613918 Eh
Thermal correction to Energy 0.674982 Eh
Thermal correction to Enthalpy 0.675926 Eh
Thermal correction to Gibbs Free Energy 0.514693 Eh
Sum of electronic and zero-point Energies -3736.906767 Eh
Sum of electronic and thermal Energies -3736.845703 Eh
Sum of electronic and thermal Enthalpies -3736.844759 Eh
Sum of electronic and thermal Free Energies -3737.005992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9316 2.2812 -1.9359 22.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.1184 -333.9368 -361.4680 -14.0054 7.9844 -7.5306

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