GENERAL INFO

Title: /template-3/ts1/c4 ts1c4_c4_BFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237069
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: -3058.01840257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8698 -6.0333 0.5484 7.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1819 -372.1077 -362.8301 -33.0605 -19.4441 -29.1452

JOB |

Energies

Energy Value Units
SCF Done: -3058.01840257 Eh
Zero-point correction 0.715840 Eh
Thermal correction to Energy 0.791311 Eh
Thermal correction to Enthalpy 0.792429 Eh
Thermal correction to Gibbs Free Energy 0.593701 Eh
Sum of electronic and zero-point Energies -3057.302563 Eh
Sum of electronic and thermal Energies -3057.227091 Eh
Sum of electronic and thermal Enthalpies -3057.225973 Eh
Sum of electronic and thermal Free Energies -3057.424702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8698 -6.0333 0.5484 7.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1817 -372.1072 -362.8300 -33.0606 -19.4441 -29.1450

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