GENERAL INFO

Title: /template-3/ts1/c5 12_ts1c5_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237087
Program: Gaussian 16 ES64L-G16RevC.01
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: -3058.01847682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1214 6.6380 1.6733 7.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.1503 -372.2216 -393.5931 -31.3898 64.2553 -9.8522

JOB |

Energies

Energy Value Units
SCF Done: -3058.01847682 Eh
Zero-point correction 0.716192 Eh
Thermal correction to Energy 0.791299 Eh
Thermal correction to Enthalpy 0.792417 Eh
Thermal correction to Gibbs Free Energy 0.594444 Eh
Sum of electronic and zero-point Energies -3057.302285 Eh
Sum of electronic and thermal Energies -3057.227177 Eh
Sum of electronic and thermal Enthalpies -3057.226059 Eh
Sum of electronic and thermal Free Energies -3057.424033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1213 6.6380 1.6733 7.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.1505 -372.2218 -393.5931 -31.3899 64.2553 -9.8522

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