GENERAL INFO

Title: IM8_1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293550
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C46H37BF16O4Si
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: -3983.88140049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.7313 -5.2045 6.1416 26.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.9347 -364.6080 -387.2849 18.4169 -37.4452 -2.9649

JOB |

Energies

Energy Value Units
SCF Done: -3983.88140049 Eh
Zero-point correction 0.756209 Eh
Thermal correction to Energy 0.823199 Eh
Thermal correction to Enthalpy 0.824143 Eh
Thermal correction to Gibbs Free Energy 0.652557 Eh
Sum of electronic and zero-point Energies -3983.125191 Eh
Sum of electronic and thermal Energies -3983.058202 Eh
Sum of electronic and thermal Enthalpies -3983.057258 Eh
Sum of electronic and thermal Free Energies -3983.228844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.7313 -5.2045 6.1415 26.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.9353 -364.6081 -387.2850 18.4169 -37.4452 -2.9649

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