GENERAL INFO

Title: R-ts4prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478462
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
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: -2531.01029888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0214 2.7385 -0.9693 6.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5799 -275.6257 -305.9180 -1.9675 -18.2277 -6.7915

JOB |

Energies

Energy Value Units
SCF Done: -2531.01029888 Eh
Zero-point correction 0.771234 Eh
Thermal correction to Energy 0.833924 Eh
Thermal correction to Enthalpy 0.834979 Eh
Thermal correction to Gibbs Free Energy 0.667191 Eh
Sum of electronic and zero-point Energies -2530.239065 Eh
Sum of electronic and thermal Energies -2530.176375 Eh
Sum of electronic and thermal Enthalpies -2530.175320 Eh
Sum of electronic and thermal Free Energies -2530.343108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0214 2.7385 -0.9692 6.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5799 -275.6257 -305.9181 -1.9675 -18.2276 -6.7915

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