GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_FFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237077
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: -3058.02078314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0976 -7.1466 0.4616 7.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.1217 -370.7666 -371.7975 26.5344 -29.2088 25.7332

JOB |

Energies

Energy Value Units
SCF Done: -3058.02078314 Eh
Zero-point correction 0.716792 Eh
Thermal correction to Energy 0.791606 Eh
Thermal correction to Enthalpy 0.792724 Eh
Thermal correction to Gibbs Free Energy 0.597570 Eh
Sum of electronic and zero-point Energies -3057.303991 Eh
Sum of electronic and thermal Energies -3057.229177 Eh
Sum of electronic and thermal Enthalpies -3057.228059 Eh
Sum of electronic and thermal Free Energies -3057.423213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0976 -7.1466 0.4616 7.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.1222 -370.7665 -371.7975 26.5344 -29.2088 25.7333

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