GENERAL INFO

Title: /template-2/ts4_t2 ts4_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236920
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H43N7O7Pd2
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: -3204.97978131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9305 3.2638 1.6047 6.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.5380 -365.3488 -431.5904 -46.2899 -15.3125 -17.4048

JOB |

Energies

Energy Value Units
SCF Done: -3204.97978131 Eh
Zero-point correction 0.861305 Eh
Thermal correction to Energy 0.946463 Eh
Thermal correction to Enthalpy 0.947580 Eh
Thermal correction to Gibbs Free Energy 0.724876 Eh
Sum of electronic and zero-point Energies -3204.118476 Eh
Sum of electronic and thermal Energies -3204.033319 Eh
Sum of electronic and thermal Enthalpies -3204.032201 Eh
Sum of electronic and thermal Free Energies -3204.254905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9305 3.2638 1.6048 6.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.5383 -365.3490 -431.5904 -46.2898 -15.3124 -17.4047

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