GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237081
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: -3058.01321453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7948 6.6248 4.3940 7.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.6551 -365.2338 -390.1325 -30.4953 59.5178 -18.7506

JOB |

Energies

Energy Value Units
SCF Done: -3058.01321453 Eh
Zero-point correction 0.716379 Eh
Thermal correction to Energy 0.791366 Eh
Thermal correction to Enthalpy 0.792484 Eh
Thermal correction to Gibbs Free Energy 0.594986 Eh
Sum of electronic and zero-point Energies -3057.296836 Eh
Sum of electronic and thermal Energies -3057.221848 Eh
Sum of electronic and thermal Enthalpies -3057.220730 Eh
Sum of electronic and thermal Free Energies -3057.418229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7948 6.6248 4.3940 7.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.6551 -365.2338 -390.1325 -30.4954 59.5178 -18.7506

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