GENERAL INFO

Title: /intermediates G15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C16H16F12N8Si2Zn
Calculation type: Geometry optimization Structure
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -4609.58557749 Eh
Zero-point correction 0.340277 Eh
Thermal correction to Energy 0.381494 Eh
Thermal correction to Enthalpy 0.382439 Eh
Thermal correction to Gibbs Free Energy 0.260687 Eh
Sum of electronic and zero-point Energies -4609.245301 Eh
Sum of electronic and thermal Energies -4609.204083 Eh
Sum of electronic and thermal Enthalpies -4609.203139 Eh
Sum of electronic and thermal Free Energies -4609.324891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 4.2042 5.0328 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0671 -295.1306 -314.2433 17.1061 -27.8211 24.1500

JOB |

Energies

Energy Value Units
SCF Done: -4609.58557749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 4.2041 5.0328 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0672 -295.1306 -314.2434 17.1059 -27.8210 24.1502

JOB |

Energies

Energy Value Units
SCF Done: -4612.68775951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 4.0338 4.8979 6.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.4015 -300.9526 -320.8052 17.6166 -28.6909 25.4895

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