GENERAL INFO

Title: /template-1/ts4 ts4_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236843
Program: Gaussian 16 ES64L-G16RevA.03
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: -3126.52358421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3744 4.4588 0.4281 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.7552 -391.9027 -424.2896 24.7734 -26.4355 -0.4743

JOB |

Energies

Energy Value Units
SCF Done: -3126.52358421 Eh
Zero-point correction 0.805662 Eh
Thermal correction to Energy 0.886725 Eh
Thermal correction to Enthalpy 0.887843 Eh
Thermal correction to Gibbs Free Energy 0.673524 Eh
Sum of electronic and zero-point Energies -3125.717922 Eh
Sum of electronic and thermal Energies -3125.636859 Eh
Sum of electronic and thermal Enthalpies -3125.635741 Eh
Sum of electronic and thermal Free Energies -3125.850060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3744 4.4588 0.4281 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.7550 -391.9023 -424.2893 24.7733 -26.4357 -0.4745

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