GENERAL INFO

Title: S-ts4prime_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478613
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: -2530.93980494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1161 0.9007 0.9764 4.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7168 -308.4348 -312.7921 11.6471 -6.1911 0.8091

JOB |

Energies

Energy Value Units
SCF Done: -2530.93980494 Eh
Zero-point correction 0.775828 Eh
Thermal correction to Energy 0.837163 Eh
Thermal correction to Enthalpy 0.838218 Eh
Thermal correction to Gibbs Free Energy 0.674090 Eh
Sum of electronic and zero-point Energies -2530.163977 Eh
Sum of electronic and thermal Energies -2530.102642 Eh
Sum of electronic and thermal Enthalpies -2530.101587 Eh
Sum of electronic and thermal Free Energies -2530.265715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1161 0.9007 0.9764 4.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7167 -308.4348 -312.7921 11.6471 -6.1911 0.8091

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