GENERAL INFO

Title: SS-ts5prime_a_c25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478386
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: -2568.23392773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7968 0.6280 0.4850 1.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5975 -283.0470 -313.6327 -6.6296 3.7407 -2.9731

JOB |

Energies

Energy Value Units
SCF Done: -2568.23392773 Eh
Zero-point correction 0.781047 Eh
Thermal correction to Energy 0.847308 Eh
Thermal correction to Enthalpy 0.848363 Eh
Thermal correction to Gibbs Free Energy 0.668335 Eh
Sum of electronic and zero-point Energies -2567.452881 Eh
Sum of electronic and thermal Energies -2567.386620 Eh
Sum of electronic and thermal Enthalpies -2567.385565 Eh
Sum of electronic and thermal Free Energies -2567.565593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7968 0.6280 0.4850 1.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5974 -283.0470 -313.6327 -6.6297 3.7407 -2.9731

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