GENERAL INFO

Title: R-ts1prime_f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478367
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C23H26O8PdAgNa
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: -1927.73640730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 -0.5980 -1.9354 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0505 -208.6060 -205.1471 9.0191 6.1766 -0.3086

JOB |

Energies

Energy Value Units
SCF Done: -1927.73640730 Eh
Zero-point correction 0.449983 Eh
Thermal correction to Energy 0.496322 Eh
Thermal correction to Enthalpy 0.497377 Eh
Thermal correction to Gibbs Free Energy 0.361588 Eh
Sum of electronic and zero-point Energies -1927.286425 Eh
Sum of electronic and thermal Energies -1927.240086 Eh
Sum of electronic and thermal Enthalpies -1927.239031 Eh
Sum of electronic and thermal Free Energies -1927.374819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5453 -0.5980 -1.9354 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0505 -208.6060 -205.1470 9.0191 6.1767 -0.3087

Report data Creative Commons License
This HTML file Creative Commons License