GENERAL INFO

Title: /template-3/ts1/c3 ts1c3_BFINIA_t3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237053
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: -3058.02382865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3306 2.8671 7.0855 7.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.3881 -382.2556 -393.6439 42.5872 30.1981 -18.3738

JOB |

Energies

Energy Value Units
SCF Done: -3058.02382865 Eh
Zero-point correction 0.716380 Eh
Thermal correction to Energy 0.791085 Eh
Thermal correction to Enthalpy 0.792203 Eh
Thermal correction to Gibbs Free Energy 0.598215 Eh
Sum of electronic and zero-point Energies -3057.307449 Eh
Sum of electronic and thermal Energies -3057.232744 Eh
Sum of electronic and thermal Enthalpies -3057.231626 Eh
Sum of electronic and thermal Free Energies -3057.425613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3305 2.8670 7.0855 7.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.3883 -382.2556 -393.6439 42.5872 30.1981 -18.3740

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