GENERAL INFO

Title: /template-3/ts2/OAc 17_ts2_oac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237046
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: -3195.54383546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8100 -2.8082 -3.7748 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9013 -358.7387 -409.3795 -32.1955 -5.6325 0.1901

JOB |

Energies

Energy Value Units
SCF Done: -3195.54383546 Eh
Zero-point correction 0.791922 Eh
Thermal correction to Energy 0.872888 Eh
Thermal correction to Enthalpy 0.874006 Eh
Thermal correction to Gibbs Free Energy 0.665018 Eh
Sum of electronic and zero-point Energies -3194.751913 Eh
Sum of electronic and thermal Energies -3194.670948 Eh
Sum of electronic and thermal Enthalpies -3194.669830 Eh
Sum of electronic and thermal Free Energies -3194.878818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8100 -2.8082 -3.7748 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9013 -358.7390 -409.3794 -32.1956 -5.6324 0.1902

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