GENERAL INFO

Title: R-ts1prime_c_c6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478346
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H34NO7PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2259.71283392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2882 0.6525 -0.5172 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4714 -264.8492 -263.7828 -1.6556 -13.3784 -7.3675

JOB |

Energies

Energy Value Units
SCF Done: -2259.71283392 Eh
Zero-point correction 0.627764 Eh
Thermal correction to Energy 0.679362 Eh
Thermal correction to Enthalpy 0.680417 Eh
Thermal correction to Gibbs Free Energy 0.539252 Eh
Sum of electronic and zero-point Energies -2259.085070 Eh
Sum of electronic and thermal Energies -2259.033472 Eh
Sum of electronic and thermal Enthalpies -2259.032417 Eh
Sum of electronic and thermal Free Energies -2259.173582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2881 0.6525 -0.5172 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4715 -264.8491 -263.7828 -1.6556 -13.3785 -7.3674

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