GENERAL INFO

Title: /transition_states TS_G75_G41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248534
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: -4609.55042481 Eh
Zero-point correction 0.338022 Eh
Thermal correction to Energy 0.379596 Eh
Thermal correction to Enthalpy 0.380540 Eh
Thermal correction to Gibbs Free Energy 0.254881 Eh
Sum of electronic and zero-point Energies -4609.212403 Eh
Sum of electronic and thermal Energies -4609.170829 Eh
Sum of electronic and thermal Enthalpies -4609.169885 Eh
Sum of electronic and thermal Free Energies -4609.295544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9633 -5.1517 8.9045 10.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.9178 -278.1372 -329.5320 -2.7111 16.7928 6.1022

JOB |

Energies

Energy Value Units
SCF Done: -4609.55042481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9632 -5.1517 8.9045 10.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.9179 -278.1372 -329.5319 -2.7111 16.7927 6.1022

JOB |

Energies

Energy Value Units
SCF Done: -4612.65743549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2120 -5.1224 9.2957 10.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.1627 -284.5711 -335.3318 -2.4298 16.9766 7.1340

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