GENERAL INFO

Title: S-ts1prime_d_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478357
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: -3233.69045328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8531 -0.9773 -2.3123 3.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.7846 -371.6200 -379.4033 24.3268 -15.0505 -9.6326

JOB |

Energies

Energy Value Units
SCF Done: -3233.69045328 Eh
Zero-point correction 0.951046 Eh
Thermal correction to Energy 1.030371 Eh
Thermal correction to Enthalpy 1.031426 Eh
Thermal correction to Gibbs Free Energy 0.821579 Eh
Sum of electronic and zero-point Energies -3232.739407 Eh
Sum of electronic and thermal Energies -3232.660083 Eh
Sum of electronic and thermal Enthalpies -3232.659028 Eh
Sum of electronic and thermal Free Energies -3232.868874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 -0.9773 -2.3123 3.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.7847 -371.6200 -379.4033 24.3268 -15.0505 -9.6325

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