GENERAL INFO

Title: /template-2/ts1_t2/c5 ts1_FBIAIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236934
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2859.85949305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4289 0.0279 1.9266 4.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.7059 -360.1160 -365.9327 -25.4809 14.5240 -25.8225

JOB |

Energies

Energy Value Units
SCF Done: -2859.85949305 Eh
Zero-point correction 0.732527 Eh
Thermal correction to Energy 0.805283 Eh
Thermal correction to Enthalpy 0.806401 Eh
Thermal correction to Gibbs Free Energy 0.616571 Eh
Sum of electronic and zero-point Energies -2859.126966 Eh
Sum of electronic and thermal Energies -2859.054210 Eh
Sum of electronic and thermal Enthalpies -2859.053092 Eh
Sum of electronic and thermal Free Energies -2859.242922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4289 0.0279 1.9266 4.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.7060 -360.1160 -365.9327 -25.4810 14.5240 -25.8225

JOB |

Energies

Energy Value Units
SCF Done: -2863.03763419 Eh

Energy Value Units
HF -2863.0376342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3819 -0.6158 3.1046 6.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.6352 -359.8431 -363.1295 -36.8138 22.8594 -38.0544

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