GENERAL INFO

Title: /template-3/ts2/OAc 5_ts2_oac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237049
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: -3195.54163038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 -4.1842 -3.9022 5.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.8099 -383.8332 -409.0598 -52.9848 -7.7737 0.0535

JOB |

Energies

Energy Value Units
SCF Done: -3195.54163038 Eh
Zero-point correction 0.792074 Eh
Thermal correction to Energy 0.872956 Eh
Thermal correction to Enthalpy 0.874074 Eh
Thermal correction to Gibbs Free Energy 0.665213 Eh
Sum of electronic and zero-point Energies -3194.749556 Eh
Sum of electronic and thermal Energies -3194.668674 Eh
Sum of electronic and thermal Enthalpies -3194.667556 Eh
Sum of electronic and thermal Free Energies -3194.876418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 -4.1842 -3.9022 5.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.8101 -383.8332 -409.0598 -52.9850 -7.7738 0.0534

Report data Creative Commons License
This HTML file Creative Commons License