GENERAL INFO

Title: /template-3/ts2/OAc 13_ts2_oac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237047
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H38F2N6O6Pd2
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: -3195.54336059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 -2.4867 -3.9115 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.9732 -359.7387 -410.1515 -33.7243 -6.8330 -1.2655

JOB |

Energies

Energy Value Units
SCF Done: -3195.54336059 Eh
Zero-point correction 0.792154 Eh
Thermal correction to Energy 0.872969 Eh
Thermal correction to Enthalpy 0.874087 Eh
Thermal correction to Gibbs Free Energy 0.665396 Eh
Sum of electronic and zero-point Energies -3194.751206 Eh
Sum of electronic and thermal Energies -3194.670391 Eh
Sum of electronic and thermal Enthalpies -3194.669273 Eh
Sum of electronic and thermal Free Energies -3194.877964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 -2.4867 -3.9115 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.9733 -359.7388 -410.1516 -33.7243 -6.8331 -1.2655

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