GENERAL INFO

Title: /template-1/ts1/c5 ts1_FFOAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236870
Program: Gaussian 16 ES64L-G16RevC.01
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: -2781.39868353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5235 -5.9381 -2.7487 7.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.1526 -340.7975 -356.2135 26.1327 -39.7464 20.9114

JOB |

Energies

Energy Value Units
SCF Done: -2781.39868353 Eh
Zero-point correction 0.677550 Eh
Thermal correction to Energy 0.746124 Eh
Thermal correction to Enthalpy 0.747242 Eh
Thermal correction to Gibbs Free Energy 0.564644 Eh
Sum of electronic and zero-point Energies -2780.721133 Eh
Sum of electronic and thermal Energies -2780.652559 Eh
Sum of electronic and thermal Enthalpies -2780.651441 Eh
Sum of electronic and thermal Free Energies -2780.834040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5236 -5.9381 -2.7487 7.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.1529 -340.7977 -356.2135 26.1327 -39.7464 20.9114

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