GENERAL INFO

Title: /template-1/ts1/c5 ts1_BFINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236868
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: -2781.39898437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3183 1.8952 -3.9652 5.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.2753 -320.8056 -374.5744 -52.7657 36.7542 -3.7306

JOB |

Energies

Energy Value Units
SCF Done: -2781.39898437 Eh
Zero-point correction 0.677041 Eh
Thermal correction to Energy 0.745837 Eh
Thermal correction to Enthalpy 0.746954 Eh
Thermal correction to Gibbs Free Energy 0.562485 Eh
Sum of electronic and zero-point Energies -2780.721943 Eh
Sum of electronic and thermal Energies -2780.653148 Eh
Sum of electronic and thermal Enthalpies -2780.652030 Eh
Sum of electronic and thermal Free Energies -2780.836500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3183 1.8952 -3.9652 5.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.2752 -320.8056 -374.5744 -52.7657 36.7542 -3.7306

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