GENERAL INFO

Title: /template-1/ts1/c5 ts1_BBINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236869
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: -2781.39899034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1966 2.5598 1.4118 5.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.2054 -337.7967 -330.4116 1.4473 -14.2312 4.6358

JOB |

Energies

Energy Value Units
SCF Done: -2781.39899034 Eh
Zero-point correction 0.677050 Eh
Thermal correction to Energy 0.745897 Eh
Thermal correction to Enthalpy 0.747015 Eh
Thermal correction to Gibbs Free Energy 0.562215 Eh
Sum of electronic and zero-point Energies -2780.721940 Eh
Sum of electronic and thermal Energies -2780.653093 Eh
Sum of electronic and thermal Enthalpies -2780.651975 Eh
Sum of electronic and thermal Free Energies -2780.836775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1966 2.5598 1.4119 5.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.2053 -337.7968 -330.4116 1.4473 -14.2311 4.6358

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