GENERAL INFO

Title: F_TS5_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304895
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C52H29BF20O4Si
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: -4606.34165727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5976 -5.4542 -6.4307 18.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.0309 -460.9174 -378.3620 34.9199 -43.2474 -3.1572

JOB |

Energies

Energy Value Units
SCF Done: -4606.34165727 Eh
Zero-point correction 0.712293 Eh
Thermal correction to Energy 0.784482 Eh
Thermal correction to Enthalpy 0.785426 Eh
Thermal correction to Gibbs Free Energy 0.596705 Eh
Sum of electronic and zero-point Energies -4605.629364 Eh
Sum of electronic and thermal Energies -4605.557175 Eh
Sum of electronic and thermal Enthalpies -4605.556231 Eh
Sum of electronic and thermal Free Energies -4605.744953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5976 -5.4542 -6.4306 18.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.0309 -460.9174 -378.3620 34.9199 -43.2474 -3.1571

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