GENERAL INFO

Title: /template-1/ts2 ts2_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236849
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
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: -3126.53680312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5733 5.5225 5.5254 9.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.6429 -394.4371 -383.4881 -18.3298 7.7243 7.8910

JOB |

Energies

Energy Value Units
SCF Done: -3126.53680312 Eh
Zero-point correction 0.808897 Eh
Thermal correction to Energy 0.889114 Eh
Thermal correction to Enthalpy 0.890232 Eh
Thermal correction to Gibbs Free Energy 0.683232 Eh
Sum of electronic and zero-point Energies -3125.727906 Eh
Sum of electronic and thermal Energies -3125.647689 Eh
Sum of electronic and thermal Enthalpies -3125.646571 Eh
Sum of electronic and thermal Free Energies -3125.853572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5733 5.5225 5.5254 9.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.6429 -394.4368 -383.4879 -18.3300 7.7241 7.8911

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