GENERAL INFO

Title: /template-2/ts1_t2/c5 ts1_FFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236936
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: -2859.85741646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3673 -0.8391 4.0656 6.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.2149 -329.2339 -359.8277 24.7306 -26.5875 -11.8202

JOB |

Energies

Energy Value Units
SCF Done: -2859.85741646 Eh
Zero-point correction 0.732764 Eh
Thermal correction to Energy 0.805374 Eh
Thermal correction to Enthalpy 0.806492 Eh
Thermal correction to Gibbs Free Energy 0.616363 Eh
Sum of electronic and zero-point Energies -2859.124652 Eh
Sum of electronic and thermal Energies -2859.052043 Eh
Sum of electronic and thermal Enthalpies -2859.050925 Eh
Sum of electronic and thermal Free Energies -2859.241054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3673 -0.8391 4.0657 6.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.2148 -329.2341 -359.8279 24.7307 -26.5874 -11.8202

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