GENERAL INFO

Title: IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293556
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C41H28BF17O2Si
Calculation type: Geometry optimization Minimum
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: -3737.57588150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.4476 -5.7862 7.2985 28.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4045 -333.5706 -357.8791 37.5591 -47.9555 -20.0382

JOB |

Energies

Energy Value Units
SCF Done: -3737.57588150 Eh
Zero-point correction 0.617542 Eh
Thermal correction to Energy 0.678014 Eh
Thermal correction to Enthalpy 0.678958 Eh
Thermal correction to Gibbs Free Energy 0.518850 Eh
Sum of electronic and zero-point Energies -3736.958339 Eh
Sum of electronic and thermal Energies -3736.897867 Eh
Sum of electronic and thermal Enthalpies -3736.896923 Eh
Sum of electronic and thermal Free Energies -3737.057031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.4476 -5.7862 7.2985 28.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4045 -333.5705 -357.8791 37.5591 -47.9555 -20.0382

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