GENERAL INFO

Title: /intermediates G9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248536
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: -4609.60327419 Eh
Zero-point correction 0.341723 Eh
Thermal correction to Energy 0.382267 Eh
Thermal correction to Enthalpy 0.383211 Eh
Thermal correction to Gibbs Free Energy 0.266349 Eh
Sum of electronic and zero-point Energies -4609.261551 Eh
Sum of electronic and thermal Energies -4609.221007 Eh
Sum of electronic and thermal Enthalpies -4609.220063 Eh
Sum of electronic and thermal Free Energies -4609.336925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9908 -1.1309 1.0801 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.2952 -315.2694 -303.7899 -32.9958 -32.9986 -31.0946

JOB |

Energies

Energy Value Units
SCF Done: -4609.60327419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9908 -1.1309 1.0801 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.2951 -315.2693 -303.7900 -32.9959 -32.9986 -31.0945

JOB |

Energies

Energy Value Units
SCF Done: -4612.69942223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9203 -1.1622 0.9555 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.1273 -322.0424 -309.7859 -33.9943 -33.2234 -31.3117

Report data Creative Commons License
This HTML file Creative Commons License