GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_BFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237080
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: -3058.01430077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 2.6041 3.1930 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.8940 -337.3232 -390.9720 -53.1162 49.9860 -15.4508

JOB |

Energies

Energy Value Units
SCF Done: -3058.01430077 Eh
Zero-point correction 0.716652 Eh
Thermal correction to Energy 0.791429 Eh
Thermal correction to Enthalpy 0.792547 Eh
Thermal correction to Gibbs Free Energy 0.596070 Eh
Sum of electronic and zero-point Energies -3057.297649 Eh
Sum of electronic and thermal Energies -3057.222872 Eh
Sum of electronic and thermal Enthalpies -3057.221754 Eh
Sum of electronic and thermal Free Energies -3057.418231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 2.6041 3.1930 4.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.8940 -337.3232 -390.9720 -53.1162 49.9860 -15.4508

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