GENERAL INFO

Title: R-ts2prime_c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478420
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: -2530.96046360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4225 -2.8293 -1.2332 4.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3449 -317.0941 -303.4411 19.8292 0.2553 4.1269

JOB |

Energies

Energy Value Units
SCF Done: -2530.96046360 Eh
Zero-point correction 0.778448 Eh
Thermal correction to Energy 0.839407 Eh
Thermal correction to Enthalpy 0.840462 Eh
Thermal correction to Gibbs Free Energy 0.679422 Eh
Sum of electronic and zero-point Energies -2530.182016 Eh
Sum of electronic and thermal Energies -2530.121056 Eh
Sum of electronic and thermal Enthalpies -2530.120001 Eh
Sum of electronic and thermal Free Energies -2530.281042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4225 -2.8293 -1.2333 4.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3450 -317.0942 -303.4412 19.8292 0.2553 4.1269

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