GENERAL INFO

Title: /template-3/ts1/c5 10_ts1c5_BBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237089
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.01621670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4890 -2.6331 4.0958 4.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.4177 -371.5422 -344.4343 18.7049 -17.9190 2.7082

JOB |

Energies

Energy Value Units
SCF Done: -3058.01621670 Eh
Zero-point correction 0.716036 Eh
Thermal correction to Energy 0.791253 Eh
Thermal correction to Enthalpy 0.792371 Eh
Thermal correction to Gibbs Free Energy 0.593602 Eh
Sum of electronic and zero-point Energies -3057.300181 Eh
Sum of electronic and thermal Energies -3057.224964 Eh
Sum of electronic and thermal Enthalpies -3057.223846 Eh
Sum of electronic and thermal Free Energies -3057.422615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4890 -2.6331 4.0958 4.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.4175 -371.5422 -344.4343 18.7050 -17.9189 2.7082

JOB |

Energies

Energy Value Units
SCF Done: -3061.45050346 Eh

Energy Value Units
HF -3061.4505035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0336 -1.8193 6.9938 7.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-551.9352 -369.4700 -329.6960 25.1730 -31.7757 6.5640

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