GENERAL INFO

Title: /intermediates G41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248539
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: -4609.58113571 Eh
Zero-point correction 0.339728 Eh
Thermal correction to Energy 0.381323 Eh
Thermal correction to Enthalpy 0.382267 Eh
Thermal correction to Gibbs Free Energy 0.259864 Eh
Sum of electronic and zero-point Energies -4609.241408 Eh
Sum of electronic and thermal Energies -4609.199813 Eh
Sum of electronic and thermal Enthalpies -4609.198869 Eh
Sum of electronic and thermal Free Energies -4609.321272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7482 -4.5636 2.6306 8.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.8217 -294.3973 -336.3717 1.8604 19.2691 -9.1003

JOB |

Energies

Energy Value Units
SCF Done: -4609.58113571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7482 -4.5636 2.6306 8.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.8218 -294.3972 -336.3716 1.8605 19.2690 -9.1002

JOB |

Energies

Energy Value Units
SCF Done: -4612.67908721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7112 -5.0455 2.7070 8.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0784 -299.6638 -343.4262 1.6049 19.8943 -8.5844

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