GENERAL INFO

Title: R-ts2prime_a_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478417
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H44NO8PdNa
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: -2340.76442366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4502 1.4005 -0.7326 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7156 -275.3897 -280.6417 2.0226 -2.9997 -15.2770

JOB |

Energies

Energy Value Units
SCF Done: -2340.76442366 Eh
Zero-point correction 0.742860 Eh
Thermal correction to Energy 0.803338 Eh
Thermal correction to Enthalpy 0.804393 Eh
Thermal correction to Gibbs Free Energy 0.639214 Eh
Sum of electronic and zero-point Energies -2340.021563 Eh
Sum of electronic and thermal Energies -2339.961086 Eh
Sum of electronic and thermal Enthalpies -2339.960031 Eh
Sum of electronic and thermal Free Energies -2340.125210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4502 1.4005 -0.7326 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7156 -275.3896 -280.6418 2.0226 -2.9996 -15.2769

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