GENERAL INFO

Title: /intermediates G12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248537
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C16H16F12N8Si2Zn
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -4609.59632918 Eh
Zero-point correction 0.341351 Eh
Thermal correction to Energy 0.381995 Eh
Thermal correction to Enthalpy 0.382939 Eh
Thermal correction to Gibbs Free Energy 0.265997 Eh
Sum of electronic and zero-point Energies -4609.254979 Eh
Sum of electronic and thermal Energies -4609.214335 Eh
Sum of electronic and thermal Enthalpies -4609.213390 Eh
Sum of electronic and thermal Free Energies -4609.330332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1576 10.6808 9.7063 14.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.1415 -300.6237 -315.1101 15.6564 -26.7418 7.7014

JOB |

Energies

Energy Value Units
SCF Done: -4609.59632918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1576 10.6808 9.7064 14.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.1415 -300.6237 -315.1102 15.6564 -26.7418 7.7014

JOB |

Energies

Energy Value Units
SCF Done: -4612.69130190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1547 10.6706 9.6975 14.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1833 -307.2292 -321.7315 15.7725 -26.9531 7.5590

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