GENERAL INFO

Title: S-ts1prime_d_c8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478361
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C50H53N2O12PdNa
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: -3233.69293240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5886 -0.0930 1.3846 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.3134 -359.5017 -376.1996 -25.1650 -5.0613 2.7193

JOB |

Energies

Energy Value Units
SCF Done: -3233.69293240 Eh
Zero-point correction 0.950905 Eh
Thermal correction to Energy 1.030010 Eh
Thermal correction to Enthalpy 1.031065 Eh
Thermal correction to Gibbs Free Energy 0.823624 Eh
Sum of electronic and zero-point Energies -3232.742028 Eh
Sum of electronic and thermal Energies -3232.662922 Eh
Sum of electronic and thermal Enthalpies -3232.661867 Eh
Sum of electronic and thermal Free Energies -3232.869308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5886 -0.0930 1.3846 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.3133 -359.5016 -376.1997 -25.1649 -5.0613 2.7192

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