GENERAL INFO

Title: RR-ts5prime_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478401
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H46NO10PdNa
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: -2568.23793971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3207 0.4779 -1.0718 1.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0647 -279.4277 -309.2180 -9.1882 0.5020 -7.9524

JOB |

Energies

Energy Value Units
SCF Done: -2568.23793971 Eh
Zero-point correction 0.780644 Eh
Thermal correction to Energy 0.846760 Eh
Thermal correction to Enthalpy 0.847815 Eh
Thermal correction to Gibbs Free Energy 0.668492 Eh
Sum of electronic and zero-point Energies -2567.457296 Eh
Sum of electronic and thermal Energies -2567.391180 Eh
Sum of electronic and thermal Enthalpies -2567.390125 Eh
Sum of electronic and thermal Free Energies -2567.569447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3207 0.4779 -1.0718 1.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0649 -279.4278 -309.2181 -9.1881 0.5020 -7.9523

Report data Creative Commons License
This HTML file Creative Commons License