GENERAL INFO

Title: S-ts4prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478540
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: -2530.94549589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 -3.9403 -1.9524 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6223 -304.2682 -308.5950 10.8240 -2.8873 13.3304

JOB |

Energies

Energy Value Units
SCF Done: -2530.94549589 Eh
Zero-point correction 0.773952 Eh
Thermal correction to Energy 0.835835 Eh
Thermal correction to Enthalpy 0.836890 Eh
Thermal correction to Gibbs Free Energy 0.672736 Eh
Sum of electronic and zero-point Energies -2530.171544 Eh
Sum of electronic and thermal Energies -2530.109661 Eh
Sum of electronic and thermal Enthalpies -2530.108606 Eh
Sum of electronic and thermal Free Energies -2530.272759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 -3.9403 -1.9524 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6221 -304.2681 -308.5950 10.8240 -2.8875 13.3304

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