GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237078
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: -3058.02347851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5126 0.8019 -2.8770 8.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.5480 -361.4997 -360.3883 25.5994 11.3239 -12.9578

JOB |

Energies

Energy Value Units
SCF Done: -3058.02347851 Eh
Zero-point correction 0.716860 Eh
Thermal correction to Energy 0.791533 Eh
Thermal correction to Enthalpy 0.792650 Eh
Thermal correction to Gibbs Free Energy 0.598287 Eh
Sum of electronic and zero-point Energies -3057.306619 Eh
Sum of electronic and thermal Energies -3057.231946 Eh
Sum of electronic and thermal Enthalpies -3057.230828 Eh
Sum of electronic and thermal Free Energies -3057.425192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5126 0.8019 -2.8770 8.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.5480 -361.4997 -360.3884 25.5994 11.3240 -12.9577

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