GENERAL INFO

Title: R-ts2prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478546
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: -2530.95418835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5565 0.0942 0.5862 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9657 -298.4498 -312.9365 18.2950 -6.9201 -1.9917

JOB |

Energies

Energy Value Units
SCF Done: -2530.95418835 Eh
Zero-point correction 0.778607 Eh
Thermal correction to Energy 0.839957 Eh
Thermal correction to Enthalpy 0.841012 Eh
Thermal correction to Gibbs Free Energy 0.677529 Eh
Sum of electronic and zero-point Energies -2530.175582 Eh
Sum of electronic and thermal Energies -2530.114232 Eh
Sum of electronic and thermal Enthalpies -2530.113177 Eh
Sum of electronic and thermal Free Energies -2530.276659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5565 0.0942 0.5862 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9658 -298.4496 -312.9364 18.2949 -6.9199 -1.9917

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