GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293557
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: -3737.52404775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4961 2.4364 -4.3155 19.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.1034 -330.7109 -362.1988 -15.0551 -1.5283 -8.8719

JOB |

Energies

Energy Value Units
SCF Done: -3737.52404775 Eh
Zero-point correction 0.614655 Eh
Thermal correction to Energy 0.676403 Eh
Thermal correction to Enthalpy 0.677347 Eh
Thermal correction to Gibbs Free Energy 0.514249 Eh
Sum of electronic and zero-point Energies -3736.909393 Eh
Sum of electronic and thermal Energies -3736.847644 Eh
Sum of electronic and thermal Enthalpies -3736.846700 Eh
Sum of electronic and thermal Free Energies -3737.009798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4961 2.4364 -4.3155 19.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.1033 -330.7108 -362.1988 -15.0551 -1.5283 -8.8719

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