GENERAL INFO

Title: S-ts1prime_d_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478360
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C50H53N2O12PdNa
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: -3233.68963979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3778 -0.6623 -2.4326 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.3414 -363.9328 -382.6735 29.3174 -16.5441 -8.8941

JOB |

Energies

Energy Value Units
SCF Done: -3233.68963979 Eh
Zero-point correction 0.950817 Eh
Thermal correction to Energy 1.030179 Eh
Thermal correction to Enthalpy 1.031234 Eh
Thermal correction to Gibbs Free Energy 0.820637 Eh
Sum of electronic and zero-point Energies -3232.738823 Eh
Sum of electronic and thermal Energies -3232.659461 Eh
Sum of electronic and thermal Enthalpies -3232.658406 Eh
Sum of electronic and thermal Free Energies -3232.869003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3779 -0.6624 -2.4326 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.3416 -363.9329 -382.6736 29.3173 -16.5441 -8.8942

Report data Creative Commons License
This HTML file Creative Commons License