GENERAL INFO

Title: /template-1/ts1/c5 ts1_FFINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236874
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.39658323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8849 -0.4676 1.7397 3.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.0524 -308.1771 -364.1384 -19.8285 -27.2570 -26.9103

JOB |

Energies

Energy Value Units
SCF Done: -2781.39658323 Eh
Zero-point correction 0.677851 Eh
Thermal correction to Energy 0.746021 Eh
Thermal correction to Enthalpy 0.747139 Eh
Thermal correction to Gibbs Free Energy 0.568244 Eh
Sum of electronic and zero-point Energies -2780.718733 Eh
Sum of electronic and thermal Energies -2780.650562 Eh
Sum of electronic and thermal Enthalpies -2780.649444 Eh
Sum of electronic and thermal Free Energies -2780.828339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8849 -0.4676 1.7397 3.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.0524 -308.1772 -364.1384 -19.8284 -27.2570 -26.9103

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