GENERAL INFO

Title: /transition_states TS_G41_G15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248533
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: -4609.56553215 Eh
Zero-point correction 0.339234 Eh
Thermal correction to Energy 0.380335 Eh
Thermal correction to Enthalpy 0.381279 Eh
Thermal correction to Gibbs Free Energy 0.258653 Eh
Sum of electronic and zero-point Energies -4609.226298 Eh
Sum of electronic and thermal Energies -4609.185198 Eh
Sum of electronic and thermal Enthalpies -4609.184253 Eh
Sum of electronic and thermal Free Energies -4609.306879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3311 -10.0971 1.8270 11.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4395 -296.2093 -323.9201 -1.6431 30.8602 -15.7250

JOB |

Energies

Energy Value Units
SCF Done: -4609.56553215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3311 -10.0972 1.8270 11.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4393 -296.2094 -323.9202 -1.6433 30.8601 -15.7251

JOB |

Energies

Energy Value Units
SCF Done: -4612.66916564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3993 -10.2915 1.7935 11.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.7062 -301.0871 -331.3973 -1.2164 31.1424 -15.5670

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