GENERAL INFO

Title: S-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478467
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
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: -2069.59118417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2246 -0.2923 -0.1177 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2079 -236.3142 -232.9646 14.7261 -26.1809 -4.8955

JOB |

Energies

Energy Value Units
SCF Done: -2069.59118417 Eh
Zero-point correction 0.591879 Eh
Thermal correction to Energy 0.642415 Eh
Thermal correction to Enthalpy 0.643470 Eh
Thermal correction to Gibbs Free Energy 0.500800 Eh
Sum of electronic and zero-point Energies -2068.999305 Eh
Sum of electronic and thermal Energies -2068.948769 Eh
Sum of electronic and thermal Enthalpies -2068.947714 Eh
Sum of electronic and thermal Free Energies -2069.090384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2246 -0.2923 -0.1177 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2078 -236.3142 -232.9646 14.7261 -26.1809 -4.8955

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