GENERAL INFO

Title: /template-2/ts1_t2/c5 ts1_FFONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236939
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
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: -2859.85791330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6109 -4.0752 2.8961 5.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.0276 -356.7729 -362.5762 -38.9871 -36.4135 -27.4907

JOB |

Energies

Energy Value Units
SCF Done: -2859.85791330 Eh
Zero-point correction 0.732104 Eh
Thermal correction to Energy 0.805045 Eh
Thermal correction to Enthalpy 0.806163 Eh
Thermal correction to Gibbs Free Energy 0.614396 Eh
Sum of electronic and zero-point Energies -2859.125809 Eh
Sum of electronic and thermal Energies -2859.052869 Eh
Sum of electronic and thermal Enthalpies -2859.051751 Eh
Sum of electronic and thermal Free Energies -2859.243518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6109 -4.0752 2.8961 5.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.0273 -356.7726 -362.5761 -38.9870 -36.4135 -27.4908

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