GENERAL INFO

Title: /transition_states TS_G12_G9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248530
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: -4609.58388620 Eh
Zero-point correction 0.340741 Eh
Thermal correction to Energy 0.380747 Eh
Thermal correction to Enthalpy 0.381692 Eh
Thermal correction to Gibbs Free Energy 0.264757 Eh
Sum of electronic and zero-point Energies -4609.243145 Eh
Sum of electronic and thermal Energies -4609.203139 Eh
Sum of electronic and thermal Enthalpies -4609.202195 Eh
Sum of electronic and thermal Free Energies -4609.319129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 9.0556 0.3946 9.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2591 -345.5140 -292.6693 -35.5939 -3.6311 -18.3660

JOB |

Energies

Energy Value Units
SCF Done: -4609.58388620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 9.0556 0.3946 9.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2593 -345.5142 -292.6692 -35.5938 -3.6310 -18.3661

JOB |

Energies

Energy Value Units
SCF Done: -4612.68294450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 9.0709 0.3915 9.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.3330 -352.3182 -298.7316 -36.6036 -3.2453 -18.7031

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