GENERAL INFO

Title: /intermediates G0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248535
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: -4609.61001877 Eh
Zero-point correction 0.340228 Eh
Thermal correction to Energy 0.381663 Eh
Thermal correction to Enthalpy 0.382607 Eh
Thermal correction to Gibbs Free Energy 0.258313 Eh
Sum of electronic and zero-point Energies -4609.269791 Eh
Sum of electronic and thermal Energies -4609.228356 Eh
Sum of electronic and thermal Enthalpies -4609.227411 Eh
Sum of electronic and thermal Free Energies -4609.351705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2385 1.5938 -0.1589 5.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.0906 -328.1077 -314.1584 -50.9884 -42.4525 -41.0023

JOB |

Energies

Energy Value Units
SCF Done: -4609.61001877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2385 1.5938 -0.1589 5.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.0906 -328.1077 -314.1586 -50.9884 -42.4525 -41.0024

JOB |

Energies

Energy Value Units
SCF Done: -4612.71301790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2401 1.5937 -0.1605 5.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.7738 -334.7590 -320.6934 -51.4466 -42.8424 -41.3776

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