GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237079
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: -3058.01519749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6132 -4.8837 7.2388 8.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.6542 -398.3350 -359.3949 56.5936 18.5009 -18.7878

JOB |

Energies

Energy Value Units
SCF Done: -3058.01519749 Eh
Zero-point correction 0.716212 Eh
Thermal correction to Energy 0.791227 Eh
Thermal correction to Enthalpy 0.792345 Eh
Thermal correction to Gibbs Free Energy 0.596471 Eh
Sum of electronic and zero-point Energies -3057.298985 Eh
Sum of electronic and thermal Energies -3057.223970 Eh
Sum of electronic and thermal Enthalpies -3057.222852 Eh
Sum of electronic and thermal Free Energies -3057.418727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6131 -4.8837 7.2388 8.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.6538 -398.3351 -359.3948 56.5934 18.5011 -18.7878

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