GENERAL INFO

Title: /template-3/ts1/c4 ts1c4_c2_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237057
Program: Gaussian 16 EM64L-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: -3058.01499384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7158 -1.8374 3.6371 6.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.2462 -349.4284 -369.3363 32.6360 -23.4485 -17.8903

JOB |

Energies

Energy Value Units
SCF Done: -3058.01499384 Eh
Zero-point correction 0.716456 Eh
Thermal correction to Energy 0.791493 Eh
Thermal correction to Enthalpy 0.792611 Eh
Thermal correction to Gibbs Free Energy 0.596333 Eh
Sum of electronic and zero-point Energies -3057.298538 Eh
Sum of electronic and thermal Energies -3057.223501 Eh
Sum of electronic and thermal Enthalpies -3057.222383 Eh
Sum of electronic and thermal Free Energies -3057.418661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7158 -1.8373 3.6372 6.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.2454 -349.4284 -369.3359 32.6359 -23.4486 -17.8903

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