GENERAL INFO

Title: /template-3/ts1/c3 ts1c3_FBININ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237054
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: -3058.02135282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1271 -1.0919 4.8659 5.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.0338 -390.0490 -396.1783 21.7295 -6.3801 24.7018

JOB |

Energies

Energy Value Units
SCF Done: -3058.02135282 Eh
Zero-point correction 0.717177 Eh
Thermal correction to Energy 0.791670 Eh
Thermal correction to Enthalpy 0.792788 Eh
Thermal correction to Gibbs Free Energy 0.600400 Eh
Sum of electronic and zero-point Energies -3057.304176 Eh
Sum of electronic and thermal Energies -3057.229683 Eh
Sum of electronic and thermal Enthalpies -3057.228565 Eh
Sum of electronic and thermal Free Energies -3057.420953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1271 -1.0919 4.8659 5.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.0338 -390.0491 -396.1784 21.7297 -6.3801 24.7016

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